(3S,5S,6S,15R,21R,23S)-6,15-dimethyl-7-oxaheptacyclo[12.9.0.02,11.03,5.06,11.015,20.021,23]tricosa-13,19-diene-8,18-dione

C24H28O3 — CID 70944096

IUPAC(3S,5S,6S,15R,21R,23S)-6,15-dimethyl-7-oxaheptacyclo[12.9.0.02,11.03,5.06,11.015,20.021,23]tricosa-13,19-diene-8,18-dione
SMILESC[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1C1C2=CCC23CCC(=O)O[C@@]2(C)[C@H]2CC2C13
InChIInChI=1S/C24H28O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-24-8-5-19(26)27-23(24,2)18-11-15(18)21(20)24/h4,9,13-15,18,20-21H,3,5-8,10-11H2,1-2H3/t13-,14+,15?,18+,20?,21?,22-,23+,24?/m1/s1
InChIKeyOOKUCUPYCSRHFB-NWLIMLECSA-N
MW364.49 g/mol
LogP4.23
Rot. Bonds

About (3S,5S,6S,15R,21R,23S)-6,15-dimethyl-7-oxaheptacyclo[12.9.0.02,11.03,5.06,11.015,20.021,23]tricosa-13,19-diene-8,18-dione

(3S,5S,6S,15R,21R,23S)-6,15-dimethyl-7-oxaheptacyclo[12.9.0.02,11.03,5.06,11.015,20.021,23]tricosa-13,19-diene-8,18-dione (PubChem CID 70944096) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is (3S,5S,6S,15R,21R,23S)-6,15-dimethyl-7-oxaheptacyclo[12.9.0.02,11.03,5.06,11.015,20.021,23]tricosa-13,19-diene-8,18-dione.

Molecular Properties

Compound Name(3S,5S,6S,15R,21R,23S)-6,15-dimethyl-7-oxaheptacyclo[12.9.0.02,11.03,5.06,11.015,20.021,23]tricosa-13,19-diene-8,18-dione
PubChem CID70944096
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Name(3S,5S,6S,15R,21R,23S)-6,15-dimethyl-7-oxaheptacyclo[12.9.0.02,11.03,5.06,11.015,20.021,23]tricosa-13,19-diene-8,18-dione
SMILESC[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1C1C2=CCC23CCC(=O)O[C@@]2(C)[C@H]2CC2C13
InChIInChI=1S/C24H28O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-24-8-5-19(26)27-23(24,2)18-11-15(18)21(20)24/h4,9,13-15,18,20-21H,3,5-8,10-11H2,1-2H3/t13-,14+,15?,18+,20?,21?,22-,23+,24?/m1/s1
InChIKeyOOKUCUPYCSRHFB-NWLIMLECSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,5S,6S,15R,21R,23S)-6,15-dimethyl-7-oxaheptacyclo[12.9.0.02,11.03,5.06,11.015,20.021,23]tricosa-13,19-diene-8,18-dione with MolForge

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Related Compounds

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CID 59779299
(1R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
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CID 143801851
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CID 123872896
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CID 50909327
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CID 70822293

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S,15R,21R,23S)-6,15-dimethyl-7-oxaheptacyclo[12.9.0.02,11.03,5.06,11.015,20.021,23]tricosa-13,19-diene-8,18-dione?
The IUPAC name of (3S,5S,6S,15R,21R,23S)-6,15-dimethyl-7-oxaheptacyclo[12.9.0.02,11.03,5.06,11.015,20.021,23]tricosa-13,19-diene-8,18-dione (CID 70944096) is (3S,5S,6S,15R,21R,23S)-6,15-dimethyl-7-oxaheptacyclo[12.9.0.02,11.03,5.06,11.015,20.021,23]tricosa-13,19-diene-8,18-dione.
What is the SMILES notation for (3S,5S,6S,15R,21R,23S)-6,15-dimethyl-7-oxaheptacyclo[12.9.0.02,11.03,5.06,11.015,20.021,23]tricosa-13,19-diene-8,18-dione?
The canonical SMILES for (3S,5S,6S,15R,21R,23S)-6,15-dimethyl-7-oxaheptacyclo[12.9.0.02,11.03,5.06,11.015,20.021,23]tricosa-13,19-diene-8,18-dione is C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1C1C2=CCC23CCC(=O)O[C@@]2(C)[C@H]2CC2C13.
What is the InChIKey of (3S,5S,6S,15R,21R,23S)-6,15-dimethyl-7-oxaheptacyclo[12.9.0.02,11.03,5.06,11.015,20.021,23]tricosa-13,19-diene-8,18-dione?
The InChIKey is OOKUCUPYCSRHFB-NWLIMLECSA-N. The full InChI is InChI=1S/C24H28O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-24-8-5-19(26)27-23(24,2)18-11-15(18)21(20)24/h4,9,13-15,18,20-21H,3,5-8,10-11H2,1-2H3/t13-,14+,15?,18+,20?,21?,22-,23+,24?/m1/s1.
What are the key properties of (3S,5S,6S,15R,21R,23S)-6,15-dimethyl-7-oxaheptacyclo[12.9.0.02,11.03,5.06,11.015,20.021,23]tricosa-13,19-diene-8,18-dione?
(3S,5S,6S,15R,21R,23S)-6,15-dimethyl-7-oxaheptacyclo[12.9.0.02,11.03,5.06,11.015,20.021,23]tricosa-13,19-diene-8,18-dione has a molecular weight of 364.49 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S,15R,21R,23S)-6,15-dimethyl-7-oxaheptacyclo[12.9.0.02,11.03,5.06,11.015,20.021,23]tricosa-13,19-diene-8,18-dione is sourced from PubChem (CID 70944096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).