(8S,9R,10R,13R,14S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol

C21H34O — CID 56980033

IUPAC(8S,9R,10R,13R,14S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol
SMILESCC1C[C@H]2[C@@H]3CC=C4CC(C)C(O)C[C@]4(C)[C@@H]3CC[C@]2(C)C1
InChIInChI=1S/C21H34O/c1-13-9-18-16-6-5-15-10-14(2)19(22)12-21(15,4)17(16)7-8-20(18,3)11-13/h5,13-14,16-19,22H,6-12H2,1-4H3/t13?,14?,16-,17-,18+,19?,20-,21+/m1/s1
InChIKeyPZBDFOIMLNGFBV-NZALMYIMSA-N
MW302.50 g/mol
LogP5.19
Rot. Bonds

About (8S,9R,10R,13R,14S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol

(8S,9R,10R,13R,14S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol (PubChem CID 56980033) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is (8S,9R,10R,13R,14S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol.

Molecular Properties

Compound Name(8S,9R,10R,13R,14S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol
PubChem CID56980033
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name(8S,9R,10R,13R,14S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol
SMILESCC1C[C@H]2[C@@H]3CC=C4CC(C)C(O)C[C@]4(C)[C@@H]3CC[C@]2(C)C1
InChIInChI=1S/C21H34O/c1-13-9-18-16-6-5-15-10-14(2)19(22)12-21(15,4)17(16)7-8-20(18,3)11-13/h5,13-14,16-19,22H,6-12H2,1-4H3/t13?,14?,16-,17-,18+,19?,20-,21+/m1/s1
InChIKeyPZBDFOIMLNGFBV-NZALMYIMSA-N
XLogP5.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8S,9R,10R,13R,14S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,16R)-16-hydroxy-2,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70436188
(3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 54023904
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54474054
(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868906
(3S,8S,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868904
(3S,13R,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122130772
(3R,8S,9S,10R,13R,14S,16R)-16-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99637581
(1R,2S,3R,5S,6S,7S,9R,12S,13R,16S)-6,9,13-trimethyl-4-oxapentacyclo[10.8.0.02,9.03,7.013,18]icos-18-ene-5,16-diol
CID 23239778
(8R,9S,10R,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 70359558
(3S,10R,13S,16R)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16-diol
CID 91453969
(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647
(3S,8S,9S,10R,13R,14S,16R)-16-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,16-diol
CID 99566303

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13R,14S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol?
The IUPAC name of (8S,9R,10R,13R,14S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol (CID 56980033) is (8S,9R,10R,13R,14S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol.
What is the SMILES notation for (8S,9R,10R,13R,14S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol?
The canonical SMILES for (8S,9R,10R,13R,14S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol is CC1C[C@H]2[C@@H]3CC=C4CC(C)C(O)C[C@]4(C)[C@@H]3CC[C@]2(C)C1.
What is the InChIKey of (8S,9R,10R,13R,14S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol?
The InChIKey is PZBDFOIMLNGFBV-NZALMYIMSA-N. The full InChI is InChI=1S/C21H34O/c1-13-9-18-16-6-5-15-10-14(2)19(22)12-21(15,4)17(16)7-8-20(18,3)11-13/h5,13-14,16-19,22H,6-12H2,1-4H3/t13?,14?,16-,17-,18+,19?,20-,21+/m1/s1.
What are the key properties of (8S,9R,10R,13R,14S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol?
(8S,9R,10R,13R,14S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol has a molecular weight of 302.50 g/mol, XLogP of 5.19, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13R,14S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol is sourced from PubChem (CID 56980033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).