(4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C31H48O5 — CID 154685110

IUPAC(4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC/C=C1/C(=O)C2C3CCC([C@H](C)CCC(=O)O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](OC3CCCCO3)C[C@@H]12
InChIInChI=1S/C31H48O5/c1-5-21-25-18-20(36-27-8-6-7-17-35-27)13-15-31(25,4)24-14-16-30(3)22(19(2)9-12-26(32)33)10-11-23(30)28(24)29(21)34/h5,19-20,22-25,27-28H,6-18H2,1-4H3,(H,32,33)/b21-5+/t19-,20-,22?,23?,24?,25+,27?,28?,30-,31-/m1/s1
InChIKeyLQZQAQGOFZGSPB-GIJJVKBZSA-N
MW500.72 g/mol
LogP6.79
Rot. Bonds6

About (4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 154685110) has the molecular formula C31H48O5 and a molecular weight of 500.72 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID154685110
Molecular FormulaC31H48O5
Molecular Weight500.72 g/mol
Exact Mass500.35
IUPAC Name(4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC/C=C1/C(=O)C2C3CCC([C@H](C)CCC(=O)O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](OC3CCCCO3)C[C@@H]12
InChIInChI=1S/C31H48O5/c1-5-21-25-18-20(36-27-8-6-7-17-35-27)13-15-31(25,4)24-14-16-30(3)22(19(2)9-12-26(32)33)10-11-23(30)28(24)29(21)34/h5,19-20,22-25,27-28H,6-18H2,1-4H3,(H,32,33)/b21-5+/t19-,20-,22?,23?,24?,25+,27?,28?,30-,31-/m1/s1
InChIKeyLQZQAQGOFZGSPB-GIJJVKBZSA-N
XLogP6.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze (4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Related Compounds

4-[(3R,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]pentanoic acid
CID 145341183
(4R)-4-[(2S,8E,15R)-8-ethylidene-2,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoic acid
CID 174100925
benzyl (4R)-4-[(5R,7S,8E,15R)-8-ethylidene-7,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoate
CID 139479851
methyl (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-ethylidene-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 140795986
(4R)-4-[(3R,5R,6E,8R,9S,10R,13S,14S)-6-ethylidene-3-hydroxy-13-methoxy-10-methyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 134546556
ethyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 121431658
methyl (4R)-4-[(5R,6Z,10R,13R)-6-ethylidene-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 170113341
ethane;ethyl (4R)-4-[(3R,6Z)-6-ethylidene-10,13-dimethyl-7-oxo-3-propanoyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 153329130
ethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-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 155316556
(4R)-4-[(6E,8R,9S,13R,17R)-6-ethylidene-10,13,15-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 163909808
ethyl (4R)-4-[(3R,6Z)-6-ethylidene-3,10,13-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 153329171
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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 154685110) is (4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is C/C=C1/C(=O)C2C3CCC([C@H](C)CCC(=O)O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](OC3CCCCO3)C[C@@H]12.
What is the InChIKey of (4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is LQZQAQGOFZGSPB-GIJJVKBZSA-N. The full InChI is InChI=1S/C31H48O5/c1-5-21-25-18-20(36-27-8-6-7-17-35-27)13-15-31(25,4)24-14-16-30(3)22(19(2)9-12-26(32)33)10-11-23(30)28(24)29(21)34/h5,19-20,22-25,27-28H,6-18H2,1-4H3,(H,32,33)/b21-5+/t19-,20-,22?,23?,24?,25+,27?,28?,30-,31-/m1/s1.
What are the key properties of (4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 500.72 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 154685110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).