(8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13,17-trimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C20H28O2 — CID 91105857

IUPAC(8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13,17-trimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC[C@H]2[C@@H]3C=CC4C(O)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C20H28O2/c1-12-4-6-14-13-5-7-16-18(22)17(21)9-11-20(16,3)15(13)8-10-19(12,14)2/h5,7,9,11-16,18,22H,4,6,8,10H2,1-3H3/t12-,13+,14+,15+,16?,18?,19-,20-/m1/s1
InChIKeyYQKYIPUGQBJNCX-FCWHVADSSA-N
MW300.44 g/mol
LogP3.76
Rot. Bonds

About (8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13,17-trimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13,17-trimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 91105857) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13,17-trimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13,17-trimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID91105857
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13,17-trimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC[C@H]2[C@@H]3C=CC4C(O)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C20H28O2/c1-12-4-6-14-13-5-7-16-18(22)17(21)9-11-20(16,3)15(13)8-10-19(12,14)2/h5,7,9,11-16,18,22H,4,6,8,10H2,1-3H3/t12-,13+,14+,15+,16?,18?,19-,20-/m1/s1
InChIKeyYQKYIPUGQBJNCX-FCWHVADSSA-N
XLogP3.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13,17-trimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13,17-trimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13,17-trimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 91105857) is (8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13,17-trimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13,17-trimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13,17-trimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C[C@@H]1CC[C@H]2[C@@H]3C=CC4C(O)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13,17-trimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is YQKYIPUGQBJNCX-FCWHVADSSA-N. The full InChI is InChI=1S/C20H28O2/c1-12-4-6-14-13-5-7-16-18(22)17(21)9-11-20(16,3)15(13)8-10-19(12,14)2/h5,7,9,11-16,18,22H,4,6,8,10H2,1-3H3/t12-,13+,14+,15+,16?,18?,19-,20-/m1/s1.
What are the key properties of (8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13,17-trimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13,17-trimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 300.44 g/mol, XLogP of 3.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13,17-trimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91105857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).