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

C22H36O3 — CID 11872359

IUPAC(3R,5S,6S,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyloxiran-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
SMILESC[C@]12CC[C@@H](O)C[C@@H]1[C@@H](O)C[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@]1(C)CO1
InChIInChI=1S/C22H36O3/c1-20-8-6-13(23)10-17(20)18(24)11-14-15-4-5-19(22(3)12-25-22)21(15,2)9-7-16(14)20/h13-19,23-24H,4-12H2,1-3H3/t13-,14+,15+,16-,17-,18+,19+,20-,21+,22+/m1/s1
InChIKeyZQSQEUPUOWBSRX-NLSTYEHQSA-N
MW348.53 g/mol
LogP3.77
Rot. Bonds1

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

(3R,5S,6S,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyloxiran-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol (PubChem CID 11872359) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (3R,5S,6S,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyloxiran-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol.

Molecular Properties

Compound Name(3R,5S,6S,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyloxiran-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
PubChem CID11872359
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(3R,5S,6S,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyloxiran-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
SMILESC[C@]12CC[C@@H](O)C[C@@H]1[C@@H](O)C[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@]1(C)CO1
InChIInChI=1S/C22H36O3/c1-20-8-6-13(23)10-17(20)18(24)11-14-15-4-5-19(22(3)12-25-22)21(15,2)9-7-16(14)20/h13-19,23-24H,4-12H2,1-3H3/t13-,14+,15+,16-,17-,18+,19+,20-,21+,22+/m1/s1
InChIKeyZQSQEUPUOWBSRX-NLSTYEHQSA-N
XLogP3.77
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

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Related Compounds

(3S,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 151314110
(3S,5S,6S,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 59890137
1-[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11035016
1-[(3S,5S,6R,8R,9S,10R,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 96844011
(3R,5S,6S,8R,9R,10S,13R,14R,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol
CID 125028526
(3S,5S,6R,8R,9R,10R,13S,14R,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 11877376
10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 13083456
(3R,6S,9S,14S)-10,13-dimethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 145050975
(3R,5R,6S,8R,9S,10R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 125031856
(3S,5S,8R,9S,10S,13S,14S,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-ol
CID 99566094
(3S,6S,10R,13S)-17-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 25028943
(3S,5S,6R,10R,13S,16S,17R)-17-[(2R,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol
CID 71479939

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyloxiran-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol?
The IUPAC name of (3R,5S,6S,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyloxiran-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol (CID 11872359) is (3R,5S,6S,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyloxiran-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol.
What is the SMILES notation for (3R,5S,6S,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyloxiran-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol?
The canonical SMILES for (3R,5S,6S,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyloxiran-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol is C[C@]12CC[C@@H](O)C[C@@H]1[C@@H](O)C[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@]1(C)CO1.
What is the InChIKey of (3R,5S,6S,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyloxiran-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol?
The InChIKey is ZQSQEUPUOWBSRX-NLSTYEHQSA-N. The full InChI is InChI=1S/C22H36O3/c1-20-8-6-13(23)10-17(20)18(24)11-14-15-4-5-19(22(3)12-25-22)21(15,2)9-7-16(14)20/h13-19,23-24H,4-12H2,1-3H3/t13-,14+,15+,16-,17-,18+,19+,20-,21+,22+/m1/s1.
What are the key properties of (3R,5S,6S,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyloxiran-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol?
(3R,5S,6S,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyloxiran-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol has a molecular weight of 348.53 g/mol, XLogP of 3.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyloxiran-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol is sourced from PubChem (CID 11872359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).