(11R,13S,17R)-11-(4-acetylphenyl)-3',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one

C30H36O3 — CID 70840061

IUPAC(11R,13S,17R)-11-(4-acetylphenyl)-3',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
SMILESCC(=O)c1ccc([C@H]2C[C@@]3(C)C(CC[C@]34OCCC4C)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C30H36O3/c1-18-13-15-33-30(18)14-12-27-25-10-8-22-16-23(32)9-11-24(22)28(25)26(17-29(27,30)3)21-6-4-20(5-7-21)19(2)31/h4-7,16,18,25-27H,8-15,17H2,1-3H3/t18?,25?,26-,27?,29+,30-/m1/s1
InChIKeyHERYUUPASCFMHW-AJQLQEAGSA-N
MW444.62 g/mol
LogP6.58
Rot. Bonds2

About (11R,13S,17R)-11-(4-acetylphenyl)-3',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one

(11R,13S,17R)-11-(4-acetylphenyl)-3',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one (PubChem CID 70840061) has the molecular formula C30H36O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is (11R,13S,17R)-11-(4-acetylphenyl)-3',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one.

Molecular Properties

Compound Name(11R,13S,17R)-11-(4-acetylphenyl)-3',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
PubChem CID70840061
Molecular FormulaC30H36O3
Molecular Weight444.62 g/mol
Exact Mass444.27
IUPAC Name(11R,13S,17R)-11-(4-acetylphenyl)-3',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
SMILESCC(=O)c1ccc([C@H]2C[C@@]3(C)C(CC[C@]34OCCC4C)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C30H36O3/c1-18-13-15-33-30(18)14-12-27-25-10-8-22-16-23(32)9-11-24(22)28(25)26(17-29(27,30)3)21-6-4-20(5-7-21)19(2)31/h4-7,16,18,25-27H,8-15,17H2,1-3H3/t18?,25?,26-,27?,29+,30-/m1/s1
InChIKeyHERYUUPASCFMHW-AJQLQEAGSA-N
XLogP6.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (11R,13S,17R)-11-(4-acetylphenyl)-3',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,13S,17R)-11-(4-acetylphenyl)-3',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The IUPAC name of (11R,13S,17R)-11-(4-acetylphenyl)-3',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one (CID 70840061) is (11R,13S,17R)-11-(4-acetylphenyl)-3',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one.
What is the SMILES notation for (11R,13S,17R)-11-(4-acetylphenyl)-3',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The canonical SMILES for (11R,13S,17R)-11-(4-acetylphenyl)-3',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one is CC(=O)c1ccc([C@H]2C[C@@]3(C)C(CC[C@]34OCCC4C)C3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (11R,13S,17R)-11-(4-acetylphenyl)-3',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The InChIKey is HERYUUPASCFMHW-AJQLQEAGSA-N. The full InChI is InChI=1S/C30H36O3/c1-18-13-15-33-30(18)14-12-27-25-10-8-22-16-23(32)9-11-24(22)28(25)26(17-29(27,30)3)21-6-4-20(5-7-21)19(2)31/h4-7,16,18,25-27H,8-15,17H2,1-3H3/t18?,25?,26-,27?,29+,30-/m1/s1.
What are the key properties of (11R,13S,17R)-11-(4-acetylphenyl)-3',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
(11R,13S,17R)-11-(4-acetylphenyl)-3',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one has a molecular weight of 444.62 g/mol, XLogP of 6.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,17R)-11-(4-acetylphenyl)-3',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one is sourced from PubChem (CID 70840061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).