(8R,9S,10R,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

C20H28O2 — CID 3033958

IUPAC(8R,9S,10R,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC1(C)CCC2=C1C[C@@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C20H28O2/c1-19(2)8-7-14-15-5-4-12-10-13(21)6-9-20(12,3)18(15)17(22)11-16(14)19/h10,15,17-18,22H,4-9,11H2,1-3H3/t15-,17+,18+,20-/m0/s1
InChIKeyALFAUJVLIRDQGD-MMTROXRISA-N
MW300.44 g/mol
LogP4.19
Rot. Bonds

About (8R,9S,10R,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 3033958) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (8R,9S,10R,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID3033958
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(8R,9S,10R,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC1(C)CCC2=C1C[C@@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C20H28O2/c1-19(2)8-7-14-15-5-4-12-10-13(21)6-9-20(12,3)18(15)17(22)11-16(14)19/h10,15,17-18,22H,4-9,11H2,1-3H3/t15-,17+,18+,20-/m0/s1
InChIKeyALFAUJVLIRDQGD-MMTROXRISA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 3033958) is (8R,9S,10R,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC1(C)CCC2=C1C[C@@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@@]21C.
What is the InChIKey of (8R,9S,10R,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is ALFAUJVLIRDQGD-MMTROXRISA-N. The full InChI is InChI=1S/C20H28O2/c1-19(2)8-7-14-15-5-4-12-10-13(21)6-9-20(12,3)18(15)17(22)11-16(14)19/h10,15,17-18,22H,4-9,11H2,1-3H3/t15-,17+,18+,20-/m0/s1.
What are the key properties of (8R,9S,10R,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 300.44 g/mol, XLogP of 4.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 3033958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).