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

C29H34O3 — CID 22849357

IUPAC(8S,11R,13S,14R,17R)-11-(4-acetylphenyl)-13-methylspiro[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@H](CC[C@@]34CCCO4)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C29H34O3/c1-18(30)19-4-6-20(7-5-19)25-17-28(2)26(12-14-29(28)13-3-15-32-29)24-10-8-21-16-22(31)9-11-23(21)27(24)25/h4-7,16,24-26H,3,8-15,17H2,1-2H3/t24-,25+,26+,28-,29-/m0/s1
InChIKeyPPRZKOQYODEZDA-VBWGZTFCSA-N
MW430.59 g/mol
LogP6.34
Rot. Bonds2

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

(8S,11R,13S,14R,17R)-11-(4-acetylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one (PubChem CID 22849357) has the molecular formula C29H34O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is (8S,11R,13S,14R,17R)-11-(4-acetylphenyl)-13-methylspiro[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,14R,17R)-11-(4-acetylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
PubChem CID22849357
Molecular FormulaC29H34O3
Molecular Weight430.59 g/mol
Exact Mass430.25
IUPAC Name(8S,11R,13S,14R,17R)-11-(4-acetylphenyl)-13-methylspiro[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@H](CC[C@@]34CCCO4)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C29H34O3/c1-18(30)19-4-6-20(7-5-19)25-17-28(2)26(12-14-29(28)13-3-15-32-29)24-10-8-21-16-22(31)9-11-23(21)27(24)25/h4-7,16,24-26H,3,8-15,17H2,1-2H3/t24-,25+,26+,28-,29-/m0/s1
InChIKeyPPRZKOQYODEZDA-VBWGZTFCSA-N
XLogP6.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8S,11R,13S,14R,17R)-11-(4-acetylphenyl)-13-methylspiro[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,14R,17R)-11-(4-acetylphenyl)-13-methylspiro[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,14R,17R)-11-(4-acetylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one (CID 22849357) is (8S,11R,13S,14R,17R)-11-(4-acetylphenyl)-13-methylspiro[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,14R,17R)-11-(4-acetylphenyl)-13-methylspiro[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,14R,17R)-11-(4-acetylphenyl)-13-methylspiro[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@H](CC[C@@]34CCCO4)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (8S,11R,13S,14R,17R)-11-(4-acetylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The InChIKey is PPRZKOQYODEZDA-VBWGZTFCSA-N. The full InChI is InChI=1S/C29H34O3/c1-18(30)19-4-6-20(7-5-19)25-17-28(2)26(12-14-29(28)13-3-15-32-29)24-10-8-21-16-22(31)9-11-23(21)27(24)25/h4-7,16,24-26H,3,8-15,17H2,1-2H3/t24-,25+,26+,28-,29-/m0/s1.
What are the key properties of (8S,11R,13S,14R,17R)-11-(4-acetylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
(8S,11R,13S,14R,17R)-11-(4-acetylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one has a molecular weight of 430.59 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14R,17R)-11-(4-acetylphenyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one is sourced from PubChem (CID 22849357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).