(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-7,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

C21H34O3 — CID 57104245

IUPAC(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-7,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC1CC2=CC(O)CC[C@]2(CO)[C@@H]2CC[C@@]3(C)[C@@H](CCC3(C)O)[C@H]12
InChIInChI=1S/C21H34O3/c1-13-10-14-11-15(23)4-9-21(14,12-22)17-5-7-19(2)16(18(13)17)6-8-20(19,3)24/h11,13,15-18,22-24H,4-10,12H2,1-3H3/t13?,15?,16-,17+,18-,19-,20?,21+/m0/s1
InChIKeyRGVIZVGKOLBHHO-AXOMHPGDSA-N
MW334.50 g/mol
LogP3.28
Rot. Bonds1

About (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-7,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-7,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 57104245) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-7,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-7,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID57104245
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-7,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC1CC2=CC(O)CC[C@]2(CO)[C@@H]2CC[C@@]3(C)[C@@H](CCC3(C)O)[C@H]12
InChIInChI=1S/C21H34O3/c1-13-10-14-11-15(23)4-9-21(14,12-22)17-5-7-19(2)16(18(13)17)6-8-20(19,3)24/h11,13,15-18,22-24H,4-10,12H2,1-3H3/t13?,15?,16-,17+,18-,19-,20?,21+/m0/s1
InChIKeyRGVIZVGKOLBHHO-AXOMHPGDSA-N
XLogP3.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-7,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(3S,7R,8S,9S,10S,13S,14S,17R)-17-ethynyl-7,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,10,17-triol
CID 42634301
(17S)-17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 24944350
[(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 22803277
(1S,3S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70586351
(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-4,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70605480
(7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-7,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70584995
3-[(3S,10S,13R,14S)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 26765
(8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
CID 90733838
(7R,8R,9S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163723032
[(7R,8R,9S,10S,13S,14S,17R)-17-[(R)-cyclopentyloxy(methoxy)methyl]-10-(hydroxymethyl)-7,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70629300
[(7R,8R,9S,10S,13S,14S,17S)-17-(cyclopenten-1-yloxymethyl)-10-(hydroxymethyl)-7,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22797475
(1R,3S,8R,9S,10R,13S,14S,17S)-1,10,13,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70583854

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-7,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-7,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 57104245) is (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-7,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-7,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-7,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is CC1CC2=CC(O)CC[C@]2(CO)[C@@H]2CC[C@@]3(C)[C@@H](CCC3(C)O)[C@H]12.
What is the InChIKey of (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-7,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is RGVIZVGKOLBHHO-AXOMHPGDSA-N. The full InChI is InChI=1S/C21H34O3/c1-13-10-14-11-15(23)4-9-21(14,12-22)17-5-7-19(2)16(18(13)17)6-8-20(19,3)24/h11,13,15-18,22-24H,4-10,12H2,1-3H3/t13?,15?,16-,17+,18-,19-,20?,21+/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-7,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-7,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 334.50 g/mol, XLogP of 3.28, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-10-(hydroxymethyl)-7,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 57104245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).