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

C23H30O2 — CID 25269617

IUPAC(8R,9S,13S,14S,17R)-3',13-dimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one
SMILESCC1CC[C@@]2(CC[C@H]3[C@@H]4CCc5ccccc5[C@H]4CC[C@@]32C)OC1=O
InChIInChI=1S/C23H30O2/c1-15-9-13-23(25-21(15)24)14-11-20-19-8-7-16-5-3-4-6-17(16)18(19)10-12-22(20,23)2/h3-6,15,18-20H,7-14H2,1-2H3/t15?,18-,19-,20+,22+,23+/m1/s1
InChIKeyYMZPSVHMSDTSBG-SNNFHWQASA-N
MW338.49 g/mol
LogP5.25
Rot. Bonds

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

(8R,9S,13S,14S,17R)-3',13-dimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one (PubChem CID 25269617) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is (8R,9S,13S,14S,17R)-3',13-dimethylspiro[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',13-dimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one
PubChem CID25269617
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name(8R,9S,13S,14S,17R)-3',13-dimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one
SMILESCC1CC[C@@]2(CC[C@H]3[C@@H]4CCc5ccccc5[C@H]4CC[C@@]32C)OC1=O
InChIInChI=1S/C23H30O2/c1-15-9-13-23(25-21(15)24)14-11-20-19-8-7-16-5-3-4-6-17(16)18(19)10-12-22(20,23)2/h3-6,15,18-20H,7-14H2,1-2H3/t15?,18-,19-,20+,22+,23+/m1/s1
InChIKeyYMZPSVHMSDTSBG-SNNFHWQASA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13S,14S,17R)-3',13-dimethylspiro[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',13-dimethylspiro[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',13-dimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one (CID 25269617) is (8R,9S,13S,14S,17R)-3',13-dimethylspiro[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',13-dimethylspiro[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',13-dimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one is CC1CC[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',13-dimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one?
The InChIKey is YMZPSVHMSDTSBG-SNNFHWQASA-N. The full InChI is InChI=1S/C23H30O2/c1-15-9-13-23(25-21(15)24)14-11-20-19-8-7-16-5-3-4-6-17(16)18(19)10-12-22(20,23)2/h3-6,15,18-20H,7-14H2,1-2H3/t15?,18-,19-,20+,22+,23+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17R)-3',13-dimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one?
(8R,9S,13S,14S,17R)-3',13-dimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one has a molecular weight of 338.49 g/mol, XLogP of 5.25, 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',13-dimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one is sourced from PubChem (CID 25269617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).