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

C33H48O4 — CID 158801694

IUPACbenzyl (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
SMILESC/C=C1/C(O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCC(=O)OCc2ccccc2)[C@@]2(C)CC[C@@H](O)CC12
InChIInChI=1S/C33H48O4/c1-5-24-28-19-23(34)15-17-33(28,4)27-16-18-32(3)25(12-13-26(32)30(27)31(24)36)21(2)11-14-29(35)37-20-22-9-7-6-8-10-22/h5-10,21,23,25-28,30-31,34,36H,11-20H2,1-4H3/b24-5+/t21-,23-,25-,26?,27?,28?,30?,31?,32-,33-/m1/s1
InChIKeyQAOWMCYCZWQNGW-WVJZUEQFSA-N
MW508.74 g/mol
LogP6.69
Rot. Bonds6

About 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

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 (PubChem CID 158801694) has the molecular formula C33H48O4 and a molecular weight of 508.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID158801694
Molecular FormulaC33H48O4
Molecular Weight508.74 g/mol
Exact Mass508.36
IUPAC Namebenzyl (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
SMILESC/C=C1/C(O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCC(=O)OCc2ccccc2)[C@@]2(C)CC[C@@H](O)CC12
InChIInChI=1S/C33H48O4/c1-5-24-28-19-23(34)15-17-33(28,4)27-16-18-32(3)25(12-13-26(32)30(27)31(24)36)21(2)11-14-29(35)37-20-22-9-7-6-8-10-22/h5-10,21,23,25-28,30-31,34,36H,11-20H2,1-4H3/b24-5+/t21-,23-,25-,26?,27?,28?,30?,31?,32-,33-/m1/s1
InChIKeyQAOWMCYCZWQNGW-WVJZUEQFSA-N
XLogP6.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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
1-O-benzyl 5-O-[[(4R)-4-[(3R,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]pentanoyl]oxymethyl] 2-[bis(phenylmethoxy)phosphorylmethyl]pentanedioate
CID 156817779
benzyl 4-(3,12-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 21271940
benzyl (4R)-4-[(3R,5R,10S,12S,13R)-3,12-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 166684247
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
(4-nitrophenyl)methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-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]pentanoate
CID 155562286
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butyl] 3-phenylpropanoate
CID 146685153

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C1/C(O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCC(=O)OCc2ccccc2)[C@@]2(C)CC[C@@H](O)CC12.
What is the InChIKey of 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?
The InChIKey is QAOWMCYCZWQNGW-WVJZUEQFSA-N. The full InChI is InChI=1S/C33H48O4/c1-5-24-28-19-23(34)15-17-33(28,4)27-16-18-32(3)25(12-13-26(32)30(27)31(24)36)21(2)11-14-29(35)37-20-22-9-7-6-8-10-22/h5-10,21,23,25-28,30-31,34,36H,11-20H2,1-4H3/b24-5+/t21-,23-,25-,26?,27?,28?,30?,31?,32-,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 508.74 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158801694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).