[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(2R)-6-azanyl-1-[[(2R)-6-azanyl-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-azanyl-1-[[(2S)-1-azanyl-5-methyl-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5

Systemtic Name: [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(2R)-6-azanyl-1-[[(2R)-6-azanyl-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-azanyl-1-[[(2S)-1-azanyl-5-methyl-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5 Openeye Name: [(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(1R)-5-amino-1-[[(1R)-5-amino-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[1-(aminomethyl)-2-[[(1S)-1-carbamoyl-4-methyl-pentyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamate CAS Name: N-[(2R)-6-amino-1-[[(2R)-6-amino-1-[[(2S)-1-[(2S)-2-[[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-amino-1-[[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16, IUPAC Name: [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(2R)-6-amino-1-[[(2R)-6-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-amino-1-[[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2 Traditional Name: N-[(1R)-5-amino-1-[[(1R)-5-amino-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[1-(aminomethyl)-2-[[(1S)-1-carbamoyl-4-methyl-pentyl]amino]-2-keto-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamic acid [(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester Formula: C81H139N19O12 MolecularWeight: 1571.09046

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CN)C(=O)NC(CCC(C)C)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)CCCC(C)C)C)C

Isomeric SMILES

CCC[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NC(CN)C(=O)N[C@@H](CCC(C)C)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)OC3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6[C@H](C)CCCC(C)C)C)C

InChI

InChI=1S/C81H139N19O12/c1-9-18-60(69(103)97-65(45-51-27-30-53(101)31-28-51)73(107)98-66(47-84)74(108)92-59(68(85)102)35-26-49(4)5)93-70(104)62(23-15-42-90-77(86)87)95-75(109)67-25-17-44-100(67)76(110)64(24-16-43-91-78(88)89)96-71(105)61(21-10-12-40-82)94-72(106)63(22-11-13-41-83)99-79(111)112-54-36-38-80(7)52(46-54)29-32-55-57-34-33-56(50(6)20-14-19-48(2)3)81(57,8)39-37-58(55)80/h27-31,48-50,54-67,101H,9-26,32-47,82-84H2,1-8H3,(H2,85,102)(H,92,108)(H,93,104)(H,94,106)(H,95,109)(H,96,105)(H,97,103)(H,98,107)(H,99,111)(H4,86,87,90)(H4,88,89,91)/t50-,54?,55+,56-,57+,58+,59+,60+,61-,62+,63-,64+,65+,66?,67+,80+,81-/m1/s1