3-[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypropanoic acid

C22H34O3 — CID 70018678

IUPAC3-[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypropanoic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=C[C@@H](C(O)CC(=O)O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C22H34O3/c1-21-9-3-4-17(21)16-6-5-15-12-14(19(23)13-20(24)25)7-11-22(15,2)18(16)8-10-21/h12,14,16-19,23H,3-11,13H2,1-2H3,(H,24,25)/t14-,16-,17-,18-,19?,21-,22-/m0/s1
InChIKeyWVGDOVMLSOAHBD-CSPYRVFGSA-N
MW346.51 g/mol
LogP4.79
Rot. Bonds3

About 3-[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypropanoic acid

3-[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypropanoic acid (PubChem CID 70018678) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 3-[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypropanoic acid
PubChem CID70018678
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name3-[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypropanoic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=C[C@@H](C(O)CC(=O)O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C22H34O3/c1-21-9-3-4-17(21)16-6-5-15-12-14(19(23)13-20(24)25)7-11-22(15,2)18(16)8-10-21/h12,14,16-19,23H,3-11,13H2,1-2H3,(H,24,25)/t14-,16-,17-,18-,19?,21-,22-/m0/s1
InChIKeyWVGDOVMLSOAHBD-CSPYRVFGSA-N
XLogP4.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypropanoic acid with MolForge

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Related Compounds

(3S,8S,10R,13S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
CID 168990563
(8S,9S,10R,13S,14S)-2,2-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22797419
10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22921688
acetaldehyde;10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethane
CID 142955300
[(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea
CID 6030056
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride
CID 57025590
[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 154731873
(10S,13S)-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 158949154
(8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one
CID 67460270
(8S,9R,10R,13S,14S)-1-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 123691454
(8S,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carboxylic acid
CID 57023741
[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 22810584

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypropanoic acid?
The IUPAC name of 3-[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypropanoic acid (CID 70018678) is 3-[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypropanoic acid.
What is the SMILES notation for 3-[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypropanoic acid?
The canonical SMILES for 3-[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypropanoic acid is C[C@@]12CCC[C@H]1[C@@H]1CCC3=C[C@@H](C(O)CC(=O)O)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of 3-[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypropanoic acid?
The InChIKey is WVGDOVMLSOAHBD-CSPYRVFGSA-N. The full InChI is InChI=1S/C22H34O3/c1-21-9-3-4-17(21)16-6-5-15-12-14(19(23)13-20(24)25)7-11-22(15,2)18(16)8-10-21/h12,14,16-19,23H,3-11,13H2,1-2H3,(H,24,25)/t14-,16-,17-,18-,19?,21-,22-/m0/s1.
What are the key properties of 3-[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypropanoic acid?
3-[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypropanoic acid has a molecular weight of 346.51 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypropanoic acid is sourced from PubChem (CID 70018678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).