(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

C21H34O3 — CID 70583438

IUPAC(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
SMILESCOC[C@]12CC[C@H](O)C=C1[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H34O3/c1-13-10-15-16-4-5-19(23)20(16,2)8-7-17(15)21(12-24-3)9-6-14(22)11-18(13)21/h11,13-17,19,22-23H,4-10,12H2,1-3H3/t13-,14-,15-,16-,17-,19-,20-,21-/m0/s1
InChIKeyZNWXVGVPFVSCMX-NSFMUAGPSA-N
MW334.50 g/mol
LogP3.54
Rot. Bonds2

About (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

(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 (PubChem CID 70583438) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70583438
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(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
SMILESCOC[C@]12CC[C@H](O)C=C1[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H34O3/c1-13-10-15-16-4-5-19(23)20(16,2)8-7-17(15)21(12-24-3)9-6-14(22)11-18(13)21/h11,13-17,19,22-23H,4-10,12H2,1-3H3/t13-,14-,15-,16-,17-,19-,20-,21-/m0/s1
InChIKeyZNWXVGVPFVSCMX-NSFMUAGPSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3S,8R,9S,10S,13S,14S,17S)-10-(methoxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 57239969
(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
(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
(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
(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
(8R,9S,10R,13S,14S,17S)-6-ethyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 171351009
(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
(6R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 76973615
(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
(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,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70604987
(8R,9S,10S,13S,14S)-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 22294851

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@]12CC[C@H](O)C=C1[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is ZNWXVGVPFVSCMX-NSFMUAGPSA-N. The full InChI is InChI=1S/C21H34O3/c1-13-10-15-16-4-5-19(23)20(16,2)8-7-17(15)21(12-24-3)9-6-14(22)11-18(13)21/h11,13-17,19,22-23H,4-10,12H2,1-3H3/t13-,14-,15-,16-,17-,19-,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 334.50 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70583438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).