benzyl 4-[(3R,6E,7S,10R,13R,17S)-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]butanoate

C32H46O4 — CID 131999471

IUPACbenzyl 4-[(3R,6E,7S,10R,13R,17S)-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]butanoate
SMILESC/C=C1/C(O)C2C(CC[C@@]3(C)C2CC[C@@H]3CCCC(=O)OCc2ccccc2)[C@@]2(C)CC[C@@H](O)CC12
InChIInChI=1S/C32H46O4/c1-4-24-27-19-23(33)15-17-32(27,3)26-16-18-31(2)22(13-14-25(31)29(26)30(24)35)11-8-12-28(34)36-20-21-9-6-5-7-10-21/h4-7,9-10,22-23,25-27,29-30,33,35H,8,11-20H2,1-3H3/b24-4+/t22-,23+,25?,26?,27?,29?,30?,31+,32+/m0/s1
InChIKeyFREDHGMLHZSFPC-NHBAXODQSA-N
MW494.72 g/mol
LogP6.45
Rot. Bonds6

About benzyl 4-[(3R,6E,7S,10R,13R,17S)-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]butanoate

benzyl 4-[(3R,6E,7S,10R,13R,17S)-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]butanoate (PubChem CID 131999471) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is benzyl 4-[(3R,6E,7S,10R,13R,17S)-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]butanoate.

Molecular Properties

Compound Namebenzyl 4-[(3R,6E,7S,10R,13R,17S)-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]butanoate
PubChem CID131999471
Molecular FormulaC32H46O4
Molecular Weight494.72 g/mol
Exact Mass494.34
IUPAC Namebenzyl 4-[(3R,6E,7S,10R,13R,17S)-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]butanoate
SMILESC/C=C1/C(O)C2C(CC[C@@]3(C)C2CC[C@@H]3CCCC(=O)OCc2ccccc2)[C@@]2(C)CC[C@@H](O)CC12
InChIInChI=1S/C32H46O4/c1-4-24-27-19-23(33)15-17-32(27,3)26-16-18-31(2)22(13-14-25(31)29(26)30(24)35)11-8-12-28(34)36-20-21-9-6-5-7-10-21/h4-7,9-10,22-23,25-27,29-30,33,35H,8,11-20H2,1-3H3/b24-4+/t22-,23+,25?,26?,27?,29?,30?,31+,32+/m0/s1
InChIKeyFREDHGMLHZSFPC-NHBAXODQSA-N
XLogP6.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl 4-[(3R,6E,7S,10R,13R,17S)-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]butanoate with MolForge

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Related Compounds

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
benzyl 4-(13-methyl-10-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate
CID 129255748
benzyl (4R)-4-[(3R,5R,6E,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118992207
benzyl 4-[(6E)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 155906865
(4R)-4-[(3S,6Z)-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]pentanoic acid
CID 142307993
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
N-benzyl-3-[(3R,5S,7R,8S,9S,10S,13R,14S,17R)-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]propanamide
CID 166678245
(3R,7S,10R,13R,17R)-6-ethylidene-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
CID 149478068
ethyl 4-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 167242869
benzyl (Z)-hept-5-enoate
CID 163975250
4-[(8S)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 138654434
methyl 3-[(3R,5S,7S,10S,13R,17R)-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]propanoate
CID 130196937

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3R,6E,7S,10R,13R,17S)-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]butanoate?
The IUPAC name of benzyl 4-[(3R,6E,7S,10R,13R,17S)-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]butanoate (CID 131999471) is benzyl 4-[(3R,6E,7S,10R,13R,17S)-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]butanoate.
What is the SMILES notation for benzyl 4-[(3R,6E,7S,10R,13R,17S)-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]butanoate?
The canonical SMILES for benzyl 4-[(3R,6E,7S,10R,13R,17S)-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]butanoate is C/C=C1/C(O)C2C(CC[C@@]3(C)C2CC[C@@H]3CCCC(=O)OCc2ccccc2)[C@@]2(C)CC[C@@H](O)CC12.
What is the InChIKey of benzyl 4-[(3R,6E,7S,10R,13R,17S)-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]butanoate?
The InChIKey is FREDHGMLHZSFPC-NHBAXODQSA-N. The full InChI is InChI=1S/C32H46O4/c1-4-24-27-19-23(33)15-17-32(27,3)26-16-18-31(2)22(13-14-25(31)29(26)30(24)35)11-8-12-28(34)36-20-21-9-6-5-7-10-21/h4-7,9-10,22-23,25-27,29-30,33,35H,8,11-20H2,1-3H3/b24-4+/t22-,23+,25?,26?,27?,29?,30?,31+,32+/m0/s1.
What are the key properties of benzyl 4-[(3R,6E,7S,10R,13R,17S)-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]butanoate?
benzyl 4-[(3R,6E,7S,10R,13R,17S)-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]butanoate has a molecular weight of 494.72 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3R,6E,7S,10R,13R,17S)-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]butanoate is sourced from PubChem (CID 131999471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).