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

C28H34O2S — CID 14012843

IUPAC(8S,11R,13S,14S,17R)-13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
SMILESCSc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]34CCCO4)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C28H34O2S/c1-27-17-24(18-4-8-21(31-2)9-5-18)26-22-11-7-20(29)16-19(22)6-10-23(26)25(27)12-14-28(27)13-3-15-30-28/h4-5,8-9,16,23-25H,3,6-7,10-15,17H2,1-2H3/t23-,24+,25-,27-,28-/m0/s1
InChIKeyPGJFXWWZKGLBCO-WKWWZUSTSA-N
MW434.65 g/mol
LogP6.86
Rot. Bonds2

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

(8S,11R,13S,14S,17R)-13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one (PubChem CID 14012843) has the molecular formula C28H34O2S and a molecular weight of 434.65 g/mol. Its IUPAC name is (8S,11R,13S,14S,17R)-13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17R)-13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
PubChem CID14012843
Molecular FormulaC28H34O2S
Molecular Weight434.65 g/mol
Exact Mass434.23
IUPAC Name(8S,11R,13S,14S,17R)-13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
SMILESCSc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]34CCCO4)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C28H34O2S/c1-27-17-24(18-4-8-21(31-2)9-5-18)26-22-11-7-20(29)16-19(22)6-10-23(26)25(27)12-14-28(27)13-3-15-30-28/h4-5,8-9,16,23-25H,3,6-7,10-15,17H2,1-2H3/t23-,24+,25-,27-,28-/m0/s1
InChIKeyPGJFXWWZKGLBCO-WKWWZUSTSA-N
XLogP6.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.65
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8S,11R,13S,14S,17R)-13-methyl-11-(4-methylsulfanylphenyl)spiro[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 (8S,11R,13S,14S,17R)-13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The IUPAC name of (8S,11R,13S,14S,17R)-13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one (CID 14012843) is (8S,11R,13S,14S,17R)-13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17R)-13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The canonical SMILES for (8S,11R,13S,14S,17R)-13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one is CSc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]34CCCO4)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (8S,11R,13S,14S,17R)-13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The InChIKey is PGJFXWWZKGLBCO-WKWWZUSTSA-N. The full InChI is InChI=1S/C28H34O2S/c1-27-17-24(18-4-8-21(31-2)9-5-18)26-22-11-7-20(29)16-19(22)6-10-23(26)25(27)12-14-28(27)13-3-15-30-28/h4-5,8-9,16,23-25H,3,6-7,10-15,17H2,1-2H3/t23-,24+,25-,27-,28-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17R)-13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
(8S,11R,13S,14S,17R)-13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one has a molecular weight of 434.65 g/mol, XLogP of 6.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17R)-13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one is sourced from PubChem (CID 14012843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).