[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate

C54H77NO6 — CID 140525643

IUPAC[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate
SMILESCOc1ccc(C(OCCC(O)CCNC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]43)C2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C54H77NO6/c1-37(2)12-11-13-38(3)48-26-27-49-47-25-20-42-36-46(28-32-52(42,4)50(47)29-33-53(48,49)5)61-51(57)55-34-30-43(56)31-35-60-54(39-14-9-8-10-15-39,40-16-21-44(58-6)22-17-40)41-18-23-45(59-7)24-19-41/h8-10,14-19,21-24,37-38,42-43,46-50,56H,11-13,20,25-36H2,1-7H3,(H,55,57)/t38-,42+,43?,46+,47+,48-,49+,50+,52+,53-/m1/s1
InChIKeySZVXEKOEZJBYSF-UVLJGWSYSA-N
MW836.21 g/mol
LogP12.37
Rot. Bonds18

About [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate

[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate (PubChem CID 140525643) has the molecular formula C54H77NO6 and a molecular weight of 836.21 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate
PubChem CID140525643
Molecular FormulaC54H77NO6
Molecular Weight836.21 g/mol
Exact Mass835.58
IUPAC Name[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate
SMILESCOc1ccc(C(OCCC(O)CCNC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]43)C2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C54H77NO6/c1-37(2)12-11-13-38(3)48-26-27-49-47-25-20-42-36-46(28-32-52(42,4)50(47)29-33-53(48,49)5)61-51(57)55-34-30-43(56)31-35-60-54(39-14-9-8-10-15-39,40-16-21-44(58-6)22-17-40)41-18-23-45(59-7)24-19-41/h8-10,14-19,21-24,37-38,42-43,46-50,56H,11-13,20,25-36H2,1-7H3,(H,55,57)/t38-,42+,43?,46+,47+,48-,49+,50+,52+,53-/m1/s1
InChIKeySZVXEKOEZJBYSF-UVLJGWSYSA-N
XLogP12.37
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.21
LogP ≤ 512.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate with MolForge

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Related Compounds

15-[bis(4-methoxyphenyl)-phenylmethoxy]-13-hydroxypentadecan-6-one;[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-octylcarbamate
CID 158444736
(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10508458
[(3S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate
CID 164831464
[(3R,10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxypropyl]phenyl]carbamate
CID 59704279
[(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-[6-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate
CID 87559527
[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate
CID 163900535
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-(3-aminopropylamino)butyl]carbamate
CID 11577668
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(6-isocyanatohexyl)carbamate
CID 11114396
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-benzoylbenzoate
CID 10746095
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[4-[6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexoxy]phenyl]phenoxy]hexanoate
CID 102327710
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[4-[4-[6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexoxy]phenyl]phenoxy]octanoate
CID 102327713
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(butylamino)-3-phenylprop-2-enoate
CID 10603482

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate?
The IUPAC name of [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate (CID 140525643) is [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate.
What is the SMILES notation for [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate?
The canonical SMILES for [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate is COc1ccc(C(OCCC(O)CCNC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]43)C2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate?
The InChIKey is SZVXEKOEZJBYSF-UVLJGWSYSA-N. The full InChI is InChI=1S/C54H77NO6/c1-37(2)12-11-13-38(3)48-26-27-49-47-25-20-42-36-46(28-32-52(42,4)50(47)29-33-53(48,49)5)61-51(57)55-34-30-43(56)31-35-60-54(39-14-9-8-10-15-39,40-16-21-44(58-6)22-17-40)41-18-23-45(59-7)24-19-41/h8-10,14-19,21-24,37-38,42-43,46-50,56H,11-13,20,25-36H2,1-7H3,(H,55,57)/t38-,42+,43?,46+,47+,48-,49+,50+,52+,53-/m1/s1.
What are the key properties of [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate?
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate has a molecular weight of 836.21 g/mol, XLogP of 12.37, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate is sourced from PubChem (CID 140525643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).