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

C21H34O3 — CID 87761520

IUPAC(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-(oxiran-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C1CO1
InChIInChI=1S/C21H34O3/c1-19-8-5-14(22)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,23)18-12-24-18/h13-18,22-23H,3-12H2,1-2H3/t13-,14-,15+,16-,17-,18?,19-,20-,21-/m0/s1
InChIKeyLXIHWEDXLZXTMQ-YJIIALKKSA-N
MW334.50 g/mol
LogP3.52
Rot. Bonds1

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

(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-(oxiran-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 87761520) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-(oxiran-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-(oxiran-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID87761520
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-(oxiran-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C1CO1
InChIInChI=1S/C21H34O3/c1-19-8-5-14(22)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,23)18-12-24-18/h13-18,22-23H,3-12H2,1-2H3/t13-,14-,15+,16-,17-,18?,19-,20-,21-/m0/s1
InChIKeyLXIHWEDXLZXTMQ-YJIIALKKSA-N
XLogP3.52
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11875889
(3S,5S,17R)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6429851
(3R,5S,8S,9R,10S,13S,14R,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124833755
(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 125028442
(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 99566197
(3S,5R,8R,9R,10S,13S,14R,16S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 131700655
(8R,9R,10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 66707905
(8R,9R,10S,13S,14S)-17-[(8R,9R,10S,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 91140690
(3R,5R,8R,9S,10S,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124916808
(8R,9S,10S,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 154104985
(3S,5S,8R,9S,10S,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6452573
(3R,5S,8R,9S,10S,13S,14R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11868790

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-(oxiran-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-(oxiran-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 87761520) is (3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-(oxiran-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-(oxiran-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-(oxiran-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C1CO1.
What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-(oxiran-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is LXIHWEDXLZXTMQ-YJIIALKKSA-N. The full InChI is InChI=1S/C21H34O3/c1-19-8-5-14(22)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,23)18-12-24-18/h13-18,22-23H,3-12H2,1-2H3/t13-,14-,15+,16-,17-,18?,19-,20-,21-/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-(oxiran-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-(oxiran-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 334.50 g/mol, XLogP of 3.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-(oxiran-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 87761520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).