(8R,9R,10S,13R,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene;phenol

C24H34O — CID 159942553

IUPAC(8R,9R,10S,13R,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene;phenol
SMILESC[C@@]12C=CC[C@H]1[C@@H]1CCC3CCCC[C@@H]3[C@H]1CC2.Oc1ccccc1
InChIInChI=1S/C18H28.C6H6O/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18;7-6-4-2-1-3-5-6/h4,11,13-17H,2-3,5-10,12H2,1H3;1-5,7H/t13?,14-,15+,16+,17-,18-;/m0./s1
InChIKeyOBBJASAMHSHMKC-LBSXMSKVSA-N
MW338.53 g/mol
LogP6.59
Rot. Bonds

About (8R,9R,10S,13R,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene;phenol

(8R,9R,10S,13R,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene;phenol (PubChem CID 159942553) has the molecular formula C24H34O and a molecular weight of 338.53 g/mol. Its IUPAC name is (8R,9R,10S,13R,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene;phenol.

Molecular Properties

Compound Name(8R,9R,10S,13R,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene;phenol
PubChem CID159942553
Molecular FormulaC24H34O
Molecular Weight338.53 g/mol
Exact Mass338.26
IUPAC Name(8R,9R,10S,13R,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene;phenol
SMILESC[C@@]12C=CC[C@H]1[C@@H]1CCC3CCCC[C@@H]3[C@H]1CC2.Oc1ccccc1
InChIInChI=1S/C18H28.C6H6O/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18;7-6-4-2-1-3-5-6/h4,11,13-17H,2-3,5-10,12H2,1H3;1-5,7H/t13?,14-,15+,16+,17-,18-;/m0./s1
InChIKeyOBBJASAMHSHMKC-LBSXMSKVSA-N
XLogP6.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8R,9R,10S,13R,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene;phenol with MolForge

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Related Compounds

(8R,9S,10R,13R,14S)-13-methyl-2,3,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 151935010
(8R,9S,10R,13R,14S)-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol
CID 67724725
ethane;phenol;propane;tricyclo[5.2.1.02,6]decane
CID 158010646
4-[8-(4-hydroxyphenyl)-8-tricyclo[5.2.1.02,6]decanyl]phenol;phenol
CID 23227246
4-cyclopentylcyclohexan-1-ol;phenol
CID 163594426
4-methylphenol;tricyclo[5.2.2.02,6]undecane
CID 122164942
acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 173234052
[(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 11896126
(3S,5R,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 12020354
(5S,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 154949677
bis(4,4-dimethyltricyclo[5.2.1.02,6]decane);ethane;phenol
CID 159244337
(8R,9R,10S,13R,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-13-carboxylic acid
CID 150834881

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13R,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene;phenol?
The IUPAC name of (8R,9R,10S,13R,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene;phenol (CID 159942553) is (8R,9R,10S,13R,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene;phenol.
What is the SMILES notation for (8R,9R,10S,13R,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene;phenol?
The canonical SMILES for (8R,9R,10S,13R,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene;phenol is C[C@@]12C=CC[C@H]1[C@@H]1CCC3CCCC[C@@H]3[C@H]1CC2.Oc1ccccc1.
What is the InChIKey of (8R,9R,10S,13R,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene;phenol?
The InChIKey is OBBJASAMHSHMKC-LBSXMSKVSA-N. The full InChI is InChI=1S/C18H28.C6H6O/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18;7-6-4-2-1-3-5-6/h4,11,13-17H,2-3,5-10,12H2,1H3;1-5,7H/t13?,14-,15+,16+,17-,18-;/m0./s1.
What are the key properties of (8R,9R,10S,13R,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene;phenol?
(8R,9R,10S,13R,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene;phenol has a molecular weight of 338.53 g/mol, XLogP of 6.59, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13R,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene;phenol is sourced from PubChem (CID 159942553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).