3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid

C23H30O3 — CID 57007436

IUPAC3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESC=C1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1CCC(=O)O
InChIInChI=1S/C23H30O3/c1-14-12-20-17-5-4-15-13-16(24)8-10-22(15,2)19(17)9-11-23(20,3)18(14)6-7-21(25)26/h4-5,13,17-20H,1,6-12H2,2-3H3,(H,25,26)/t17-,18+,19+,20+,22+,23-/m1/s1
InChIKeyUWOQDPPYCAITCU-BWFWYJPZSA-N
MW354.49 g/mol
LogP4.94
Rot. Bonds3

About 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid

3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (PubChem CID 57007436) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid.

Molecular Properties

Compound Name3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
PubChem CID57007436
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESC=C1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1CCC(=O)O
InChIInChI=1S/C23H30O3/c1-14-12-20-17-5-4-15-13-16(24)8-10-22(15,2)19(17)9-11-23(20,3)18(14)6-7-21(25)26/h4-5,13,17-20H,1,6-12H2,2-3H3,(H,25,26)/t17-,18+,19+,20+,22+,23-/m1/s1
InChIKeyUWOQDPPYCAITCU-BWFWYJPZSA-N
XLogP4.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
The IUPAC name of 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (CID 57007436) is 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid.
What is the SMILES notation for 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
The canonical SMILES for 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid is C=C1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
The InChIKey is UWOQDPPYCAITCU-BWFWYJPZSA-N. The full InChI is InChI=1S/C23H30O3/c1-14-12-20-17-5-4-15-13-16(24)8-10-22(15,2)19(17)9-11-23(20,3)18(14)6-7-21(25)26/h4-5,13,17-20H,1,6-12H2,2-3H3,(H,25,26)/t17-,18+,19+,20+,22+,23-/m1/s1.
What are the key properties of 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid has a molecular weight of 354.49 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid is sourced from PubChem (CID 57007436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).