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

C21H34O2 — CID 57284963

IUPAC(8S,9R,10S,13R,14S)-10-(hydroxymethyl)-6,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol
SMILESCC1C[C@@H]2[C@@H](CC[C@]3(C)C(C)CC[C@@H]23)[C@@]2(CO)CC(O)CC=C12
InChIInChI=1S/C21H34O2/c1-13-10-16-18-6-4-14(2)20(18,3)9-8-19(16)21(12-22)11-15(23)5-7-17(13)21/h7,13-16,18-19,22-23H,4-6,8-12H2,1-3H3/t13?,14?,15?,16-,18-,19+,20+,21+/m0/s1
InChIKeyUBFBLXMHHHEHAF-GBZVZBFKSA-N
MW318.50 g/mol
LogP4.16
Rot. Bonds1

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

(8S,9R,10S,13R,14S)-10-(hydroxymethyl)-6,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol (PubChem CID 57284963) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S)-10-(hydroxymethyl)-6,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol.

Molecular Properties

Compound Name(8S,9R,10S,13R,14S)-10-(hydroxymethyl)-6,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol
PubChem CID57284963
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(8S,9R,10S,13R,14S)-10-(hydroxymethyl)-6,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol
SMILESCC1C[C@@H]2[C@@H](CC[C@]3(C)C(C)CC[C@@H]23)[C@@]2(CO)CC(O)CC=C12
InChIInChI=1S/C21H34O2/c1-13-10-16-18-6-4-14(2)20(18,3)9-8-19(16)21(12-22)11-15(23)5-7-17(13)21/h7,13-16,18-19,22-23H,4-6,8-12H2,1-3H3/t13?,14?,15?,16-,18-,19+,20+,21+/m0/s1
InChIKeyUBFBLXMHHHEHAF-GBZVZBFKSA-N
XLogP4.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,8S,9S,10R,13R,14S,17S)-10-ethyl-13,17-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130184540
(6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70583871
(3S,6S,8R,9S,10S,13S,14S,17S)-10-(methoxymethyl)-6,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70583438
(1R,8R,9S,13R,14S,17S)-1,13,17-trimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159336150
(3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 71248212
(2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-methoxy-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2R,3S,5S,8S,9S,10S,13R,14S,17S)-2-methoxy-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 160967610
(6S)-6,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 23644998
(3S,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130339185
(2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 167674349
(6S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22797457
[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70604765
(8R,9R,10S,13S,14S)-13-methyl-10-(2-methylpropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 69497556

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13R,14S)-10-(hydroxymethyl)-6,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol?
The IUPAC name of (8S,9R,10S,13R,14S)-10-(hydroxymethyl)-6,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol (CID 57284963) is (8S,9R,10S,13R,14S)-10-(hydroxymethyl)-6,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol.
What is the SMILES notation for (8S,9R,10S,13R,14S)-10-(hydroxymethyl)-6,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol?
The canonical SMILES for (8S,9R,10S,13R,14S)-10-(hydroxymethyl)-6,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol is CC1C[C@@H]2[C@@H](CC[C@]3(C)C(C)CC[C@@H]23)[C@@]2(CO)CC(O)CC=C12.
What is the InChIKey of (8S,9R,10S,13R,14S)-10-(hydroxymethyl)-6,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol?
The InChIKey is UBFBLXMHHHEHAF-GBZVZBFKSA-N. The full InChI is InChI=1S/C21H34O2/c1-13-10-16-18-6-4-14(2)20(18,3)9-8-19(16)21(12-22)11-15(23)5-7-17(13)21/h7,13-16,18-19,22-23H,4-6,8-12H2,1-3H3/t13?,14?,15?,16-,18-,19+,20+,21+/m0/s1.
What are the key properties of (8S,9R,10S,13R,14S)-10-(hydroxymethyl)-6,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol?
(8S,9R,10S,13R,14S)-10-(hydroxymethyl)-6,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol has a molecular weight of 318.50 g/mol, XLogP of 4.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13R,14S)-10-(hydroxymethyl)-6,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol is sourced from PubChem (CID 57284963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).