(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

C20H32O3 — CID 70604987

IUPAC(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
SMILESCC1=C2C[C@@H](O)CC[C@]2(CO)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]2C1
InChIInChI=1S/C20H32O3/c1-12-9-14-15-3-4-18(23)19(15,2)7-6-16(14)20(11-21)8-5-13(22)10-17(12)20/h13-16,18,21-23H,3-11H2,1-2H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1
InChIKeyDQBIJIPNCOWHOS-YNZDMMAESA-N
MW320.47 g/mol
LogP3.03
Rot. Bonds1

About (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

(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 (PubChem CID 70604987) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70604987
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(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
SMILESCC1=C2C[C@@H](O)CC[C@]2(CO)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]2C1
InChIInChI=1S/C20H32O3/c1-12-9-14-15-3-4-18(23)19(15,2)7-6-16(14)20(11-21)8-5-13(22)10-17(12)20/h13-16,18,21-23H,3-11H2,1-2H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1
InChIKeyDQBIJIPNCOWHOS-YNZDMMAESA-N
XLogP3.03
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70605310
(3S,8R,9S,10S,13S,14S)-3-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70614887
1-[(3S,8R,9R,10R,13S,14R,17R)-3-hydroxy-6,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124918718
(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
(3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130375246
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(8R,9S,10S,13S,14S,17S)-3,3,7,7-tetradeuterio-10-(hydroxymethyl)-13-methyl-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 10708959
(8R,9R,10S,13S,14S)-10-(cyclopenten-1-yloxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70605100
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C2C[C@@H](O)CC[C@]2(CO)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is DQBIJIPNCOWHOS-YNZDMMAESA-N. The full InChI is InChI=1S/C20H32O3/c1-12-9-14-15-3-4-18(23)19(15,2)7-6-16(14)20(11-21)8-5-13(22)10-17(12)20/h13-16,18,21-23H,3-11H2,1-2H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 320.47 g/mol, XLogP of 3.03, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70604987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).