(2S,4S,8R,9S,12S,13S,18S)-8-acetyl-9,13-dimethylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,6-dien-16-one

C24H32O2 — CID 167489996

IUPAC(2S,4S,8R,9S,12S,13S,18S)-8-acetyl-9,13-dimethylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,6-dien-16-one
SMILESCC(=O)[C@@]12C=C=C[C@@H]1C[C@H]1C3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C24H32O2/c1-15(25)24-10-4-5-17(24)14-21-19-7-6-16-13-18(26)8-11-22(16,2)20(19)9-12-23(21,24)3/h5,10,16-17,19-21H,6-9,11-14H2,1-3H3/t16-,17+,19?,20-,21-,22-,23-,24-/m0/s1
InChIKeyXLMDJLJQDLQMCN-IXMXACSFSA-N
MW352.52 g/mol
LogP5.12
Rot. Bonds1

About (2S,4S,8R,9S,12S,13S,18S)-8-acetyl-9,13-dimethylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,6-dien-16-one

(2S,4S,8R,9S,12S,13S,18S)-8-acetyl-9,13-dimethylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,6-dien-16-one (PubChem CID 167489996) has the molecular formula C24H32O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is (2S,4S,8R,9S,12S,13S,18S)-8-acetyl-9,13-dimethylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,6-dien-16-one.

Molecular Properties

Compound Name(2S,4S,8R,9S,12S,13S,18S)-8-acetyl-9,13-dimethylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,6-dien-16-one
PubChem CID167489996
Molecular FormulaC24H32O2
Molecular Weight352.52 g/mol
Exact Mass352.24
IUPAC Name(2S,4S,8R,9S,12S,13S,18S)-8-acetyl-9,13-dimethylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,6-dien-16-one
SMILESCC(=O)[C@@]12C=C=C[C@@H]1C[C@H]1C3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C24H32O2/c1-15(25)24-10-4-5-17(24)14-21-19-7-6-16-13-18(26)8-11-22(16,2)20(19)9-12-23(21,24)3/h5,10,16-17,19-21H,6-9,11-14H2,1-3H3/t16-,17+,19?,20-,21-,22-,23-,24-/m0/s1
InChIKeyXLMDJLJQDLQMCN-IXMXACSFSA-N
XLogP5.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,4S,8R,9S,12S,13S,18S)-8-acetyl-9,13-dimethylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,6-dien-16-one with MolForge

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(5'R,8'R,9'S,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
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(5'R,8'S,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
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CID 102306281

Frequently Asked Questions

What is the IUPAC name of (2S,4S,8R,9S,12S,13S,18S)-8-acetyl-9,13-dimethylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,6-dien-16-one?
The IUPAC name of (2S,4S,8R,9S,12S,13S,18S)-8-acetyl-9,13-dimethylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,6-dien-16-one (CID 167489996) is (2S,4S,8R,9S,12S,13S,18S)-8-acetyl-9,13-dimethylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,6-dien-16-one.
What is the SMILES notation for (2S,4S,8R,9S,12S,13S,18S)-8-acetyl-9,13-dimethylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,6-dien-16-one?
The canonical SMILES for (2S,4S,8R,9S,12S,13S,18S)-8-acetyl-9,13-dimethylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,6-dien-16-one is CC(=O)[C@@]12C=C=C[C@@H]1C[C@H]1C3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (2S,4S,8R,9S,12S,13S,18S)-8-acetyl-9,13-dimethylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,6-dien-16-one?
The InChIKey is XLMDJLJQDLQMCN-IXMXACSFSA-N. The full InChI is InChI=1S/C24H32O2/c1-15(25)24-10-4-5-17(24)14-21-19-7-6-16-13-18(26)8-11-22(16,2)20(19)9-12-23(21,24)3/h5,10,16-17,19-21H,6-9,11-14H2,1-3H3/t16-,17+,19?,20-,21-,22-,23-,24-/m0/s1.
What are the key properties of (2S,4S,8R,9S,12S,13S,18S)-8-acetyl-9,13-dimethylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,6-dien-16-one?
(2S,4S,8R,9S,12S,13S,18S)-8-acetyl-9,13-dimethylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,6-dien-16-one has a molecular weight of 352.52 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,8R,9S,12S,13S,18S)-8-acetyl-9,13-dimethylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,6-dien-16-one is sourced from PubChem (CID 167489996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).