2-benzylidene-3-hydroxy-4-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid

C30H36O6 — CID 67656088

IUPAC2-benzylidene-3-hydroxy-4-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
SMILESC[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C(O)C(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C30H36O6/c1-29-13-12-19(31)15-18(29)8-9-20-22-10-11-23(30(22,2)16-24(32)25(20)29)27(34)26(33)21(28(35)36)14-17-6-4-3-5-7-17/h3-7,14-15,20,22-26,32-33H,8-13,16H2,1-2H3,(H,35,36)/t20-,22-,23+,24-,25+,26?,29-,30-/m0/s1
InChIKeyDYKVVZXKJIXHOE-JFOLSOTASA-N
MW492.61 g/mol
LogP4.20
Rot. Bonds5

About 2-benzylidene-3-hydroxy-4-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid

2-benzylidene-3-hydroxy-4-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid (PubChem CID 67656088) has the molecular formula C30H36O6 and a molecular weight of 492.61 g/mol. Its IUPAC name is 2-benzylidene-3-hydroxy-4-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzylidene-3-hydroxy-4-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
PubChem CID67656088
Molecular FormulaC30H36O6
Molecular Weight492.61 g/mol
Exact Mass492.25
IUPAC Name2-benzylidene-3-hydroxy-4-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
SMILESC[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C(O)C(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C30H36O6/c1-29-13-12-19(31)15-18(29)8-9-20-22-10-11-23(30(22,2)16-24(32)25(20)29)27(34)26(33)21(28(35)36)14-17-6-4-3-5-7-17/h3-7,14-15,20,22-26,32-33H,8-13,16H2,1-2H3,(H,35,36)/t20-,22-,23+,24-,25+,26?,29-,30-/m0/s1
InChIKeyDYKVVZXKJIXHOE-JFOLSOTASA-N
XLogP4.20
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-benzylidene-3-hydroxy-4-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-2-hydroxy-2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 73242225
11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142544668
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027699
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027700
(17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 89088966
(10R,11R,13R,17R)-17-ethenyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 89069921
(8S,9S,10R,13R,14S,17S)-17-ethyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68595441
3-[3-[(8R,9R,10R,11R,13S,14R,17R)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoyl]oxypropanoic acid
CID 129447938
[2-[(17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylprop-2-enoate
CID 144743582
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid
CID 101482519
17-acetyl-11,16-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 618964
sodium 4-[2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoate
CID 53463926

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-3-hydroxy-4-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid?
The IUPAC name of 2-benzylidene-3-hydroxy-4-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid (CID 67656088) is 2-benzylidene-3-hydroxy-4-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid.
What is the SMILES notation for 2-benzylidene-3-hydroxy-4-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid?
The canonical SMILES for 2-benzylidene-3-hydroxy-4-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid is C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C(O)C(=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzylidene-3-hydroxy-4-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid?
The InChIKey is DYKVVZXKJIXHOE-JFOLSOTASA-N. The full InChI is InChI=1S/C30H36O6/c1-29-13-12-19(31)15-18(29)8-9-20-22-10-11-23(30(22,2)16-24(32)25(20)29)27(34)26(33)21(28(35)36)14-17-6-4-3-5-7-17/h3-7,14-15,20,22-26,32-33H,8-13,16H2,1-2H3,(H,35,36)/t20-,22-,23+,24-,25+,26?,29-,30-/m0/s1.
What are the key properties of 2-benzylidene-3-hydroxy-4-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid?
2-benzylidene-3-hydroxy-4-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid has a molecular weight of 492.61 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-3-hydroxy-4-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid is sourced from PubChem (CID 67656088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).