(5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,18-diene-8,16-dione

C23H28O2 — CID 91245730

IUPAC(5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,18-diene-8,16-dione
SMILESCC12CCC(=O)CC1=C1CC1C1C3=CC[C@@]4(C)CCC(=O)[C@@]34CCC12
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/h4,15-16,20H,3,5-12H2,1-2H3/t15?,16?,20?,21-,22?,23+/m0/s1
InChIKeyGYQFBZKOQYNCMR-NUOVNYQCSA-N
MW336.48 g/mol
LogP4.79
Rot. Bonds

About (5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,18-diene-8,16-dione

(5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,18-diene-8,16-dione (PubChem CID 91245730) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,18-diene-8,16-dione.

Molecular Properties

Compound Name(5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,18-diene-8,16-dione
PubChem CID91245730
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name(5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,18-diene-8,16-dione
SMILESCC12CCC(=O)CC1=C1CC1C1C3=CC[C@@]4(C)CCC(=O)[C@@]34CCC12
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/h4,15-16,20H,3,5-12H2,1-2H3/t15?,16?,20?,21-,22?,23+/m0/s1
InChIKeyGYQFBZKOQYNCMR-NUOVNYQCSA-N
XLogP4.79
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 ≤ 54.79
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,19S)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,17-diene-8,16-dione
CID 59086404
(2'R,5S,10'R,14'S,16'S,18'S)-10',14'-dimethylspiro[furan-5,15'-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-ene]-2,7'-dione
CID 123224827
(1R,2R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-ene-15,5'-oxolane]-2',7-dione
CID 91145991
ethyl 3-[(2R,10R,14S,15S,16S,18S)-15-hydroxy-10,14-dimethyl-7-oxo-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-enyl]propanoate
CID 123646626
(8S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 66657091
(5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one
CID 59086439
(8R,9S,10R,13S,14S)-6,13-dimethyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57285754
(5S,8S,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125125635
(5R,8R,9R,10S,13S,14R)-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-trione
CID 11868604
(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
(5S,8S,10S,13R,14R)-5-amino-10,13-dimethyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11943868
10,13-dimethyl-1,2,4,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
CID 18978440

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,18-diene-8,16-dione?
The IUPAC name of (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) is (5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,18-diene-8,16-dione.
What is the SMILES notation for (5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,18-diene-8,16-dione?
The canonical SMILES for (5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,18-diene-8,16-dione is CC12CCC(=O)CC1=C1CC1C1C3=CC[C@@]4(C)CCC(=O)[C@@]34CCC12.
What is the InChIKey of (5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,18-diene-8,16-dione?
The InChIKey is GYQFBZKOQYNCMR-NUOVNYQCSA-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/h4,15-16,20H,3,5-12H2,1-2H3/t15?,16?,20?,21-,22?,23+/m0/s1.
What are the key properties of (5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,18-diene-8,16-dione?
(5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,18-diene-8,16-dione has a molecular weight of 336.48 g/mol, XLogP of 4.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-2,18-diene-8,16-dione is sourced from PubChem (CID 91245730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).