2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid

C21H32O3 — CID 11868735

IUPAC2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
SMILESC[C@]12CC=C(CC(=O)O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H32O3/c1-20-9-7-13(12-19(23)24)11-14(20)3-4-15-16-5-6-18(22)21(16,2)10-8-17(15)20/h7,14-18,22H,3-6,8-12H2,1-2H3,(H,23,24)/t14-,15+,16-,17+,18-,20-,21-/m0/s1
InChIKeySVLVKYHISIXPST-RIHITMGFSA-N
MW332.48 g/mol
LogP4.40
Rot. Bonds2

About 2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid

2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid (PubChem CID 11868735) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
PubChem CID11868735
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
SMILESC[C@]12CC=C(CC(=O)O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H32O3/c1-20-9-7-13(12-19(23)24)11-14(20)3-4-15-16-5-6-18(22)21(16,2)10-8-17(15)20/h7,14-18,22H,3-6,8-12H2,1-2H3,(H,23,24)/t14-,15+,16-,17+,18-,20-,21-/m0/s1
InChIKeySVLVKYHISIXPST-RIHITMGFSA-N
XLogP4.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid with MolForge

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Related Compounds

2-[(5S,10S,13S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid
CID 2754127
(5S,8S,9R,10S,13S,14S,17S)-3-[[hydroxy(oxido)amino]methyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 163149869
(2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid
CID 99566123
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 68520200
2-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetate
CID 11868748
(2R)-2-[(5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoate
CID 11867625
(8R,9S,10S,13S,14S,17S)-3-cyclopenta-1,3-dien-1-yl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 101097021
[(5S,8S,9R,10S,13S,14R,17R)-3-ethyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124768861
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894
(2S)-2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylhept-3-enoate
CID 11888159
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid?
The IUPAC name of 2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid (CID 11868735) is 2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid.
What is the SMILES notation for 2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid?
The canonical SMILES for 2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid is C[C@]12CC=C(CC(=O)O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of 2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid?
The InChIKey is SVLVKYHISIXPST-RIHITMGFSA-N. The full InChI is InChI=1S/C21H32O3/c1-20-9-7-13(12-19(23)24)11-14(20)3-4-15-16-5-6-18(22)21(16,2)10-8-17(15)20/h7,14-18,22H,3-6,8-12H2,1-2H3,(H,23,24)/t14-,15+,16-,17+,18-,20-,21-/m0/s1.
What are the key properties of 2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid?
2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid has a molecular weight of 332.48 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid is sourced from PubChem (CID 11868735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).