(8R,9S,13S,14S,17R)-3',3',13-trimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one

C24H32O2 — CID 25269955

IUPAC(8R,9S,13S,14S,17R)-3',3',13-trimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one
SMILESCC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5ccccc5[C@H]4CC[C@@]32C)OC1=O
InChIInChI=1S/C24H32O2/c1-22(2)14-15-24(26-21(22)25)13-11-20-19-9-8-16-6-4-5-7-17(16)18(19)10-12-23(20,24)3/h4-7,18-20H,8-15H2,1-3H3/t18-,19-,20+,23+,24-/m1/s1
InChIKeyHKUHOTAJMYCHKG-PJPYIVHJSA-N
MW352.52 g/mol
LogP5.64
Rot. Bonds

About (8R,9S,13S,14S,17R)-3',3',13-trimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one

(8R,9S,13S,14S,17R)-3',3',13-trimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one (PubChem CID 25269955) has the molecular formula C24H32O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is (8R,9S,13S,14S,17R)-3',3',13-trimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one.

Molecular Properties

Compound Name(8R,9S,13S,14S,17R)-3',3',13-trimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one
PubChem CID25269955
Molecular FormulaC24H32O2
Molecular Weight352.52 g/mol
Exact Mass352.24
IUPAC Name(8R,9S,13S,14S,17R)-3',3',13-trimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one
SMILESCC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5ccccc5[C@H]4CC[C@@]32C)OC1=O
InChIInChI=1S/C24H32O2/c1-22(2)14-15-24(26-21(22)25)13-11-20-19-9-8-16-6-4-5-7-17(16)18(19)10-12-23(20,24)3/h4-7,18-20H,8-15H2,1-3H3/t18-,19-,20+,23+,24-/m1/s1
InChIKeyHKUHOTAJMYCHKG-PJPYIVHJSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13S,14S,17R)-3',3',13-trimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17R)-3',3',13-trimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one?
The IUPAC name of (8R,9S,13S,14S,17R)-3',3',13-trimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one (CID 25269955) is (8R,9S,13S,14S,17R)-3',3',13-trimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one.
What is the SMILES notation for (8R,9S,13S,14S,17R)-3',3',13-trimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one?
The canonical SMILES for (8R,9S,13S,14S,17R)-3',3',13-trimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one is CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5ccccc5[C@H]4CC[C@@]32C)OC1=O.
What is the InChIKey of (8R,9S,13S,14S,17R)-3',3',13-trimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one?
The InChIKey is HKUHOTAJMYCHKG-PJPYIVHJSA-N. The full InChI is InChI=1S/C24H32O2/c1-22(2)14-15-24(26-21(22)25)13-11-20-19-9-8-16-6-4-5-7-17(16)18(19)10-12-23(20,24)3/h4-7,18-20H,8-15H2,1-3H3/t18-,19-,20+,23+,24-/m1/s1.
What are the key properties of (8R,9S,13S,14S,17R)-3',3',13-trimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one?
(8R,9S,13S,14S,17R)-3',3',13-trimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one has a molecular weight of 352.52 g/mol, XLogP of 5.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17R)-3',3',13-trimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one is sourced from PubChem (CID 25269955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).