[(3S,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,3S,4S,5R,6S)-6-[(1S,2R,3S,4R,6S)-4,6-bis[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-[(2R,3R,4S,5S,6R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]carbamate

Systemtic Name: [(3S,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,3S,4S,5R,6S)-6-[(1S,2R,3S,4R,6S)-4,6-bis[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-[(2R,3R,4S,5S,6R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]carbamate Openeye Name: [(3S,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-[[(2R,3S,4S,5R,6S)-6-[(1S,2R,3S,4R,6S)-4,6-bis[bis(tert-butoxycarbonylamino)methyleneamino]-3-[(2R,3R,4S,5S,6R)-4-[bis(tert-butoxycarbonylamino)methyleneamino]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl]carbamate CAS Name: N-[[(2R,3S,4S,5R,6S)-6-[(1S,2R,3S,4R,6S)-4,6-bis[bis[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]methylideneamino]-3-[[(2R,3R,4S,5S,6R)-4-[bis[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]methylideneamino]-3,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxy-2-oxanyl]methyl]carbamic acid [(3S,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] ester IUPAC Name: [(3S,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,3S,4S,5R,6S)-6-[(1S,2R,3S,4R,6S)-4,6-bis[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-[(2R,3R,4S,5S,6R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate Traditional Name: N-[[(2R,3S,4S,5R,6S)-6-[(1S,2R,3S,4R,6S)-4,6-bis[bis(tert-butoxycarbonylamino)methyleneamino]-3-[(2R,3R,4S,5S,6R)-4-[bis(tert-butoxycarbonylamino)methyleneamino]-3,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl]carbamic acid [(3S,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: C79H134N10O25 MolecularWeight: 1623.96126

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCC5C(C(C(C(O5)OC6C(CC(C(C6O)OC7C(C(C(C(O7)CO)O)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)O)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)O)O)O)C)C

Isomeric SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)O[C@H]6[C@H](C[C@H]([C@@H]([C@H]6O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)O)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)O)O)O)C)C

InChI

InChI=1S/C79H134N10O25/c1-39(2)25-24-26-40(3)44-29-30-45-43-28-27-41-35-42(31-33-78(41,22)46(43)32-34-79(44,45)23)104-65(97)80-37-49-53(92)55(94)56(95)61(105-49)108-59-48(82-63(86-68(100)111-74(10,11)12)87-69(101)112-75(13,14)15)36-47(81-62(84-66(98)109-72(4,5)6)85-67(99)110-73(7,8)9)58(57(59)96)107-60-54(93)51(52(91)50(38-90)106-60)83-64(88-70(102)113-76(16,17)18)89-71(103)114-77(19,20)21/h27,39-40,42-61,90-96H,24-26,28-38H2,1-23H3,(H,80,97)(H2,81,84,85,98,99)(H2,82,86,87,100,101)(H2,83,88,89,102,103)/t40-,42+,43+,44-,45+,46+,47-,48+,49-,50-,51+,52-,53-,54-,55+,56-,57-,58+,59+,60+,61+,78+,79-/m1/s1