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

C21H34O3 — CID 59331903

IUPAC(6R,8R,9S,10R,13S,14S,17S)-6-(methoxymethyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCOC[C@@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(O)CC12
InChIInChI=1S/C21H34O3/c1-20-8-6-14(22)11-18(20)13(12-24-3)10-15-16-4-5-19(23)21(16,2)9-7-17(15)20/h6,8,13-19,22-23H,4-5,7,9-12H2,1-3H3/t13-,14?,15-,16-,17-,18?,19-,20+,21-/m0/s1
InChIKeySVUFRWUSIYEGBK-WCYPQXNZSA-N
MW334.50 g/mol
LogP3.40
Rot. Bonds2

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

(6R,8R,9S,10R,13S,14S,17S)-6-(methoxymethyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 59331903) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (6R,8R,9S,10R,13S,14S,17S)-6-(methoxymethyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(6R,8R,9S,10R,13S,14S,17S)-6-(methoxymethyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID59331903
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(6R,8R,9S,10R,13S,14S,17S)-6-(methoxymethyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCOC[C@@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(O)CC12
InChIInChI=1S/C21H34O3/c1-20-8-6-14(22)11-18(20)13(12-24-3)10-15-16-4-5-19(23)21(16,2)9-7-17(15)20/h6,8,13-19,22-23H,4-5,7,9-12H2,1-3H3/t13-,14?,15-,16-,17-,18?,19-,20+,21-/m0/s1
InChIKeySVUFRWUSIYEGBK-WCYPQXNZSA-N
XLogP3.40
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 11460489
(2R,3R,5S,8R,9S,10S,13S,14S,17R)-2-(methoxymethyl)-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 99575016
(3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 69002908
(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
(6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6-(methoxymethyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59331906
(3S,6S,8R,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 68730642
(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
(3R,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
CID 66708181
(3S,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 86733141
(3S,8R,9S,10R,13S,14S,17S)-4-fluoro-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 69464288
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene-1,7-diol
CID 66708260

Frequently Asked Questions

What is the IUPAC name of (6R,8R,9S,10R,13S,14S,17S)-6-(methoxymethyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (6R,8R,9S,10R,13S,14S,17S)-6-(methoxymethyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol (CID 59331903) is (6R,8R,9S,10R,13S,14S,17S)-6-(methoxymethyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (6R,8R,9S,10R,13S,14S,17S)-6-(methoxymethyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (6R,8R,9S,10R,13S,14S,17S)-6-(methoxymethyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol is COC[C@@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(O)CC12.
What is the InChIKey of (6R,8R,9S,10R,13S,14S,17S)-6-(methoxymethyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is SVUFRWUSIYEGBK-WCYPQXNZSA-N. The full InChI is InChI=1S/C21H34O3/c1-20-8-6-14(22)11-18(20)13(12-24-3)10-15-16-4-5-19(23)21(16,2)9-7-17(15)20/h6,8,13-19,22-23H,4-5,7,9-12H2,1-3H3/t13-,14?,15-,16-,17-,18?,19-,20+,21-/m0/s1.
What are the key properties of (6R,8R,9S,10R,13S,14S,17S)-6-(methoxymethyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
(6R,8R,9S,10R,13S,14S,17S)-6-(methoxymethyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 334.50 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,9S,10R,13S,14S,17S)-6-(methoxymethyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 59331903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).