4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoic acid

C24H32O3 — CID 73190077

IUPAC4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoic acid
SMILESCC(C=CC(=O)O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C
InChIInChI=1S/C24H32O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h4-6,9,14-15,18-21H,7-8,10-13H2,1-3H3,(H,26,27)
InChIKeyRDEAHSQXFDTFBM-UHFFFAOYSA-N
MW368.52 g/mol
LogP5.19
Rot. Bonds3

About 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoic acid

4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoic acid (PubChem CID 73190077) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoic acid.

Molecular Properties

Compound Name4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoic acid
PubChem CID73190077
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoic acid
SMILESCC(C=CC(=O)O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C
InChIInChI=1S/C24H32O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h4-6,9,14-15,18-21H,7-8,10-13H2,1-3H3,(H,26,27)
InChIKeyRDEAHSQXFDTFBM-UHFFFAOYSA-N
XLogP5.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(10R,13S,17S)-17-(1-iodoethyl)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59977056
(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126969007
methyl 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 6428738
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 15250907
10,13-dimethyl-17-(5-oxohexan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 58752733
(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-ethylpentanoic acid
CID 158973043
10,13-dimethyl-17-(6-methyl-5-oxoheptan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59235655
(10R,13R,17R)-17-[(2S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 171976634
(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 124514851
(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11875278
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657
17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;prop-1-en-2-ol
CID 142850069

Frequently Asked Questions

What is the IUPAC name of 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoic acid?
The IUPAC name of 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoic acid (CID 73190077) is 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoic acid.
What is the SMILES notation for 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoic acid?
The canonical SMILES for 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoic acid is CC(C=CC(=O)O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C.
What is the InChIKey of 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoic acid?
The InChIKey is RDEAHSQXFDTFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h4-6,9,14-15,18-21H,7-8,10-13H2,1-3H3,(H,26,27).
What are the key properties of 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoic acid?
4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoic acid has a molecular weight of 368.52 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoic acid is sourced from PubChem (CID 73190077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).