(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

C21H34O3 — CID 70605480

IUPAC(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
SMILESCC1C2=CC[C@@H]3[C@@H](CC[C@@]4(C)[C@H]3CCC4(C)O)[C@@]2(CO)CCC1O
InChIInChI=1S/C21H34O3/c1-13-15-5-4-14-16-7-10-20(3,24)19(16,2)9-6-17(14)21(15,12-22)11-8-18(13)23/h5,13-14,16-18,22-24H,4,6-12H2,1-3H3/t13?,14-,16-,17+,18?,19-,20?,21+/m0/s1
InChIKeyNWSHRRXGLSFDJV-DRUQIDQYSA-N
MW334.50 g/mol
LogP3.28
Rot. Bonds1

About (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

(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 (PubChem CID 70605480) 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)-4,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-4,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID70605480
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(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
SMILESCC1C2=CC[C@@H]3[C@@H](CC[C@@]4(C)[C@H]3CCC4(C)O)[C@@]2(CO)CCC1O
InChIInChI=1S/C21H34O3/c1-13-15-5-4-14-16-7-10-20(3,24)19(16,2)9-6-17(14)21(15,12-22)11-8-18(13)23/h5,13-14,16-18,22-24H,4,6-12H2,1-3H3/t13?,14-,16-,17+,18?,19-,20?,21+/m0/s1
InChIKeyNWSHRRXGLSFDJV-DRUQIDQYSA-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)-4,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(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
(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
(17S)-17-hydroxy-4,4,10,13,17-pentamethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 117066143
10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 3357660
(8R,9S,10R,13S,14S)-4,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 90885986
(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
(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
(17S)-3-(hydroxymethyl)-13,17-dimethyl-10-prop-1-ynyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 143269647
(8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57143334
(8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 70524641
(3S,8R,9R,10S,13S,14R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7060877
2,17,18-trimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,10-dien-17-ol
CID 4249531

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1C2=CC[C@@H]3[C@@H](CC[C@@]4(C)[C@H]3CCC4(C)O)[C@@]2(CO)CCC1O.
What is the InChIKey of (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?
The InChIKey is NWSHRRXGLSFDJV-DRUQIDQYSA-N. The full InChI is InChI=1S/C21H34O3/c1-13-15-5-4-14-16-7-10-20(3,24)19(16,2)9-6-17(14)21(15,12-22)11-8-18(13)23/h5,13-14,16-18,22-24H,4,6-12H2,1-3H3/t13?,14-,16-,17+,18?,19-,20?,21+/m0/s1.
What are the key properties of (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?
(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 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)-4,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 70605480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).