(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

C19H30O2 — CID 10708959

IUPAC(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
SMILES[2H]C1([2H])C=C2CC([2H])([2H])[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]2(CO)CC1
InChIInChI=1S/C19H30O2/c1-18-11-9-16-14(15(18)7-8-17(18)21)6-5-13-4-2-3-10-19(13,16)12-20/h4,14-17,20-21H,2-3,5-12H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1/i2D2,6D2
InChIKeyWEXKAORQQXRDCM-VXRLXPLRSA-N
MW294.47 g/mol
LogP3.67
Rot. Bonds1

About (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

(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 (PubChem CID 10708959) has the molecular formula C19H30O2 and a molecular weight of 294.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10708959
Molecular FormulaC19H30O2
Molecular Weight294.47 g/mol
Exact Mass294.25
IUPAC Name(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
SMILES[2H]C1([2H])C=C2CC([2H])([2H])[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]2(CO)CC1
InChIInChI=1S/C19H30O2/c1-18-11-9-16-14(15(18)7-8-17(18)21)6-5-13-4-2-3-10-19(13,16)12-20/h4,14-17,20-21H,2-3,5-12H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1/i2D2,6D2
InChIKeyWEXKAORQQXRDCM-VXRLXPLRSA-N
XLogP3.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,17S)-17-deuterio-10-[(S)-deuterio(hydroxy)methyl]-13-methyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 25240059
(8R,9S,10S,13S,14S,16R,17S)-16-fluoro-10-(hydroxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 67024658
(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
(8S,9S,10S,13S,14S)-10-(fluoromethyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162697832
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124911550
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-sulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 87856656
(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
(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
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C1([2H])C=C2CC([2H])([2H])[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]2(CO)CC1.
What is the InChIKey of (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?
The InChIKey is WEXKAORQQXRDCM-VXRLXPLRSA-N. The full InChI is InChI=1S/C19H30O2/c1-18-11-9-16-14(15(18)7-8-17(18)21)6-5-13-4-2-3-10-19(13,16)12-20/h4,14-17,20-21H,2-3,5-12H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1/i2D2,6D2.
What are the key properties of (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?
(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 has a molecular weight of 294.47 g/mol, XLogP of 3.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10708959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).