(5R,19S)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,17-diene-8,16-dione

C23H28O2 — CID 59086404

IUPAC(5R,19S)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,17-diene-8,16-dione
SMILESCC12CCC(=O)C=C1[C@H]1CC1C1C3=CC[C@@]4(C)CCC(=O)C34CCC12
InChIInChI=1S/C23H28O2/c1-21-7-4-17-20-15-12-14(15)18-11-13(24)3-9-22(18,2)16(20)5-10-23(17,21)19(25)6-8-21/h4,11,14-16,20H,3,5-10,12H2,1-2H3/t14-,15?,16?,20?,21-,22?,23?/m0/s1
InChIKeyZTQQOKDQFIVDRU-ALAXRAMISA-N
MW336.48 g/mol
LogP4.64
Rot. Bonds

About (5R,19S)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,17-diene-8,16-dione

(5R,19S)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,17-diene-8,16-dione (PubChem CID 59086404) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (5R,19S)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,17-diene-8,16-dione.

Molecular Properties

Compound Name(5R,19S)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,17-diene-8,16-dione
PubChem CID59086404
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name(5R,19S)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,17-diene-8,16-dione
SMILESCC12CCC(=O)C=C1[C@H]1CC1C1C3=CC[C@@]4(C)CCC(=O)C34CCC12
InChIInChI=1S/C23H28O2/c1-21-7-4-17-20-15-12-14(15)18-11-13(24)3-9-22(18,2)16(20)5-10-23(17,21)19(25)6-8-21/h4,11,14-16,20H,3,5-10,12H2,1-2H3/t14-,15?,16?,20?,21-,22?,23?/m0/s1
InChIKeyZTQQOKDQFIVDRU-ALAXRAMISA-N
XLogP4.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,18-diene-8,16-dione
CID 91245730
(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 57082413
(1R,2S,4S,10R,11S,14S,18S)-10,14-dimethyl-16-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione
CID 67742464
(4'R,5R,10'R,14'S)-10',14'-dimethylspiro[oxolane-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-2,7'-dione
CID 50909327
(5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-1(12),2,17-triene-8,16-dione
CID 59086354
(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
CID 143842889
(1R,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
CID 59779299
(10R,14S,15S,16S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 143801851
(10R,14S,15R)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 102552705
(6R,8R,9S,13S,14S)-6-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70987856
(6R,8S,9S,10R,13S,14R)-6-bromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 159450314
(8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 21125678

Frequently Asked Questions

What is the IUPAC name of (5R,19S)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,17-diene-8,16-dione?
The IUPAC name of (5R,19S)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,17-diene-8,16-dione (CID 59086404) is (5R,19S)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,17-diene-8,16-dione.
What is the SMILES notation for (5R,19S)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,17-diene-8,16-dione?
The canonical SMILES for (5R,19S)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,17-diene-8,16-dione is CC12CCC(=O)C=C1[C@H]1CC1C1C3=CC[C@@]4(C)CCC(=O)C34CCC12.
What is the InChIKey of (5R,19S)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,17-diene-8,16-dione?
The InChIKey is ZTQQOKDQFIVDRU-ALAXRAMISA-N. The full InChI is InChI=1S/C23H28O2/c1-21-7-4-17-20-15-12-14(15)18-11-13(24)3-9-22(18,2)16(20)5-10-23(17,21)19(25)6-8-21/h4,11,14-16,20H,3,5-10,12H2,1-2H3/t14-,15?,16?,20?,21-,22?,23?/m0/s1.
What are the key properties of (5R,19S)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,17-diene-8,16-dione?
(5R,19S)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,17-diene-8,16-dione has a molecular weight of 336.48 g/mol, XLogP of 4.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,19S)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,17-diene-8,16-dione is sourced from PubChem (CID 59086404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).