benzyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(methylsulfanylmethoxy)-7-phenylmethoxycarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C41H56O6S — CID 159900017

IUPACbenzyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(methylsulfanylmethoxy)-7-phenylmethoxycarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCSCO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](OC(=O)OCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)OCc3ccccc3)CC[C@@H]12
InChIInChI=1S/C41H56O6S/c1-28(15-18-37(42)44-25-29-11-7-5-8-12-29)33-16-17-34-38-35(20-22-41(33,34)3)40(2)21-19-32(46-27-48-4)23-31(40)24-36(38)47-39(43)45-26-30-13-9-6-10-14-30/h5-14,28,31-36,38H,15-27H2,1-4H3/t28-,31+,32-,33-,34+,35+,36+,38+,40+,41-/m1/s1
InChIKeySNOBRJBVWPKJCF-OQTDKZANSA-N
MW676.96 g/mol
LogP9.84
Rot. Bonds12

About benzyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(methylsulfanylmethoxy)-7-phenylmethoxycarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

benzyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(methylsulfanylmethoxy)-7-phenylmethoxycarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 159900017) has the molecular formula C41H56O6S and a molecular weight of 676.96 g/mol. Its IUPAC name is benzyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(methylsulfanylmethoxy)-7-phenylmethoxycarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namebenzyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(methylsulfanylmethoxy)-7-phenylmethoxycarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID159900017
Molecular FormulaC41H56O6S
Molecular Weight676.96 g/mol
Exact Mass676.38
IUPAC Namebenzyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(methylsulfanylmethoxy)-7-phenylmethoxycarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCSCO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](OC(=O)OCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)OCc3ccccc3)CC[C@@H]12
InChIInChI=1S/C41H56O6S/c1-28(15-18-37(42)44-25-29-11-7-5-8-12-29)33-16-17-34-38-35(20-22-41(33,34)3)40(2)21-19-32(46-27-48-4)23-31(40)24-36(38)47-39(43)45-26-30-13-9-6-10-14-30/h5-14,28,31-36,38H,15-27H2,1-4H3/t28-,31+,32-,33-,34+,35+,36+,38+,40+,41-/m1/s1
InChIKeySNOBRJBVWPKJCF-OQTDKZANSA-N
XLogP9.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.96
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(methylsulfanylmethoxy)-7-phenylmethoxycarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

benzyl (4R)-4-[(3R,5S,7S,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 166684246
phenylmethoxymethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-(phenylmethoxymethoxy)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 141423918
methyl (4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-phenylmethoxyethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 141021760
4-(3,7-diethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 134253549
benzyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 155529274
benzyl (4S)-4-[(10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 54566360
1-O-benzyl 5-O-[[(3R,5R,10S,13R)-10,13-dimethyl-17-[(2R)-5-oxo-5-phenylmethoxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 2-[bis(phenylmethoxy)phosphorylmethyl]pentanedioate
CID 170256852
benzyl 2-methyl-3-[(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-2-[[(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]propanoate
CID 11286325
benzyl (4R)-4-[(3R,6E,10R,13R,17R)-6-ethylidene-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 158801694
methyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 21140625
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 162901995
methyl (4S)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 7173505

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(methylsulfanylmethoxy)-7-phenylmethoxycarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of benzyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(methylsulfanylmethoxy)-7-phenylmethoxycarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 159900017) is benzyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(methylsulfanylmethoxy)-7-phenylmethoxycarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for benzyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(methylsulfanylmethoxy)-7-phenylmethoxycarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for benzyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(methylsulfanylmethoxy)-7-phenylmethoxycarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CSCO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](OC(=O)OCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)OCc3ccccc3)CC[C@@H]12.
What is the InChIKey of benzyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(methylsulfanylmethoxy)-7-phenylmethoxycarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is SNOBRJBVWPKJCF-OQTDKZANSA-N. The full InChI is InChI=1S/C41H56O6S/c1-28(15-18-37(42)44-25-29-11-7-5-8-12-29)33-16-17-34-38-35(20-22-41(33,34)3)40(2)21-19-32(46-27-48-4)23-31(40)24-36(38)47-39(43)45-26-30-13-9-6-10-14-30/h5-14,28,31-36,38H,15-27H2,1-4H3/t28-,31+,32-,33-,34+,35+,36+,38+,40+,41-/m1/s1.
What are the key properties of benzyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(methylsulfanylmethoxy)-7-phenylmethoxycarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
benzyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(methylsulfanylmethoxy)-7-phenylmethoxycarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 676.96 g/mol, XLogP of 9.84, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(methylsulfanylmethoxy)-7-phenylmethoxycarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 159900017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).