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

C20H32O — CID 159336150

IUPAC(1R,8R,9S,13R,14S,17S)-1,13,17-trimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@H]1CC(O)CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C)CC[C@@H]34)C21
InChIInChI=1S/C20H32O/c1-12-10-15(21)11-14-5-6-16-17(19(12)14)8-9-20(3)13(2)4-7-18(16)20/h5,12-13,15-19,21H,4,6-11H2,1-3H3/t12-,13+,15?,16-,17+,18+,19?,20-/m1/s1
InChIKeyKZQFZSVGDATUAX-STNBPZGFSA-N
MW288.48 g/mol
LogP4.80
Rot. Bonds

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

(1R,8R,9S,13R,14S,17S)-1,13,17-trimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 159336150) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (1R,8R,9S,13R,14S,17S)-1,13,17-trimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(1R,8R,9S,13R,14S,17S)-1,13,17-trimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID159336150
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(1R,8R,9S,13R,14S,17S)-1,13,17-trimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@H]1CC(O)CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C)CC[C@@H]34)C21
InChIInChI=1S/C20H32O/c1-12-10-15(21)11-14-5-6-16-17(19(12)14)8-9-20(3)13(2)4-7-18(16)20/h5,12-13,15-19,21H,4,6-11H2,1-3H3/t12-,13+,15?,16-,17+,18+,19?,20-/m1/s1
InChIKeyKZQFZSVGDATUAX-STNBPZGFSA-N
XLogP4.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S,13R,14S,17S)-1,13,17-trimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (1R,8R,9S,13R,14S,17S)-1,13,17-trimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 159336150) is (1R,8R,9S,13R,14S,17S)-1,13,17-trimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (1R,8R,9S,13R,14S,17S)-1,13,17-trimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (1R,8R,9S,13R,14S,17S)-1,13,17-trimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is C[C@@H]1CC(O)CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C)CC[C@@H]34)C21.
What is the InChIKey of (1R,8R,9S,13R,14S,17S)-1,13,17-trimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is KZQFZSVGDATUAX-STNBPZGFSA-N. The full InChI is InChI=1S/C20H32O/c1-12-10-15(21)11-14-5-6-16-17(19(12)14)8-9-20(3)13(2)4-7-18(16)20/h5,12-13,15-19,21H,4,6-11H2,1-3H3/t12-,13+,15?,16-,17+,18+,19?,20-/m1/s1.
What are the key properties of (1R,8R,9S,13R,14S,17S)-1,13,17-trimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(1R,8R,9S,13R,14S,17S)-1,13,17-trimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 288.48 g/mol, XLogP of 4.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S,13R,14S,17S)-1,13,17-trimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 159336150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).