(8R,9S,10S,13R,14S,17S)-13-methyl-17-prop-2-enyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-ol

C21H32O — CID 23616849

IUPAC(8R,9S,10S,13R,14S,17S)-13-methyl-17-prop-2-enyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-ol
SMILESC=CC[C@@H]1CC[C@H]2[C@@H]3CCC4CCC=C(O)[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O/c1-3-5-15-9-11-18-16-10-8-14-6-4-7-19(22)20(14)17(16)12-13-21(15,18)2/h3,7,14-18,20,22H,1,4-6,8-13H2,2H3/t14?,15-,16-,17+,18+,20+,21-/m1/s1
InChIKeyBELNKGLUNJGTAR-ODVAYUMLSA-N
MW300.49 g/mol
LogP5.88
Rot. Bonds2

About (8R,9S,10S,13R,14S,17S)-13-methyl-17-prop-2-enyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-ol

(8R,9S,10S,13R,14S,17S)-13-methyl-17-prop-2-enyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-ol (PubChem CID 23616849) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is (8R,9S,10S,13R,14S,17S)-13-methyl-17-prop-2-enyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-ol.

Molecular Properties

Compound Name(8R,9S,10S,13R,14S,17S)-13-methyl-17-prop-2-enyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-ol
PubChem CID23616849
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name(8R,9S,10S,13R,14S,17S)-13-methyl-17-prop-2-enyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-ol
SMILESC=CC[C@@H]1CC[C@H]2[C@@H]3CCC4CCC=C(O)[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O/c1-3-5-15-9-11-18-16-10-8-14-6-4-7-19(22)20(14)17(16)12-13-21(15,18)2/h3,7,14-18,20,22H,1,4-6,8-13H2,2H3/t14?,15-,16-,17+,18+,20+,21-/m1/s1
InChIKeyBELNKGLUNJGTAR-ODVAYUMLSA-N
XLogP5.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8R,9S,10S,13R,14S,17S)-13-methyl-17-prop-2-enyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13R,14S,17S)-13-methyl-17-prop-2-enyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-ol?
The IUPAC name of (8R,9S,10S,13R,14S,17S)-13-methyl-17-prop-2-enyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-ol (CID 23616849) is (8R,9S,10S,13R,14S,17S)-13-methyl-17-prop-2-enyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-ol.
What is the SMILES notation for (8R,9S,10S,13R,14S,17S)-13-methyl-17-prop-2-enyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-ol?
The canonical SMILES for (8R,9S,10S,13R,14S,17S)-13-methyl-17-prop-2-enyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-ol is C=CC[C@@H]1CC[C@H]2[C@@H]3CCC4CCC=C(O)[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (8R,9S,10S,13R,14S,17S)-13-methyl-17-prop-2-enyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-ol?
The InChIKey is BELNKGLUNJGTAR-ODVAYUMLSA-N. The full InChI is InChI=1S/C21H32O/c1-3-5-15-9-11-18-16-10-8-14-6-4-7-19(22)20(14)17(16)12-13-21(15,18)2/h3,7,14-18,20,22H,1,4-6,8-13H2,2H3/t14?,15-,16-,17+,18+,20+,21-/m1/s1.
What are the key properties of (8R,9S,10S,13R,14S,17S)-13-methyl-17-prop-2-enyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-ol?
(8R,9S,10S,13R,14S,17S)-13-methyl-17-prop-2-enyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-ol has a molecular weight of 300.49 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13R,14S,17S)-13-methyl-17-prop-2-enyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-ol is sourced from PubChem (CID 23616849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).