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

C21H34O3 — CID 11868761

IUPAC2-[(3R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
SMILESC[C@]12CC[C@H]3[C@H](CC[C@H]4C[C@H](CC(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O
InChIInChI=1S/C21H34O3/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/h13-18,22H,3-12H2,1-2H3,(H,23,24)/t13-,14+,15-,16-,17+,18+,20+,21+/m1/s1
InChIKeyDGNCIMCPMIGWCU-BNXKJGNRSA-N
MW334.50 g/mol
LogP4.48
Rot. Bonds2

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

2-[(3R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid (PubChem CID 11868761) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-[(3R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
PubChem CID11868761
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name2-[(3R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
SMILESC[C@]12CC[C@H]3[C@H](CC[C@H]4C[C@H](CC(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O
InChIInChI=1S/C21H34O3/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/h13-18,22H,3-12H2,1-2H3,(H,23,24)/t13-,14+,15-,16-,17+,18+,20+,21+/m1/s1
InChIKeyDGNCIMCPMIGWCU-BNXKJGNRSA-N
XLogP4.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-[(3R,5S,8R,9R,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 124916776
2-[(3R,5R,10S,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 66797985
(3S,5S,8S,9R,10S,13S,14R,17R)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124900061
(3R,5S,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124769024
(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124916576
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 15818
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 142201786
(3S,5R,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 1150501
(3R,10S,13S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 53477690
(3S,5R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 927753
1-[(3S,5S,8S,9R,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone
CID 124910877
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid (CID 11868761) is 2-[(3R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid is C[C@]12CC[C@H]3[C@H](CC[C@H]4C[C@H](CC(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O.
What is the InChIKey of 2-[(3R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid?
The InChIKey is DGNCIMCPMIGWCU-BNXKJGNRSA-N. The full InChI is InChI=1S/C21H34O3/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/h13-18,22H,3-12H2,1-2H3,(H,23,24)/t13-,14+,15-,16-,17+,18+,20+,21+/m1/s1.
What are the key properties of 2-[(3R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid?
2-[(3R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid has a molecular weight of 334.50 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid is sourced from PubChem (CID 11868761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).