(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e]isoindole-1,7-dione

C18H23NO2 — CID 15340860

IUPAC(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e]isoindole-1,7-dione
SMILESC[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)NC[C@@H]12
InChIInChI=1S/C18H23NO2/c1-17-7-5-12(20)9-11(17)3-4-13-14(17)6-8-18(2)15(13)10-19-16(18)21/h3-4,9,13-15H,5-8,10H2,1-2H3,(H,19,21)/t13-,14+,15+,17+,18+/m1/s1
InChIKeyAZSROUVCQZOEFJ-RCMKLKEOSA-N
MW285.39 g/mol
LogP2.63
Rot. Bonds

About (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e]isoindole-1,7-dione

(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e]isoindole-1,7-dione (PubChem CID 15340860) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e]isoindole-1,7-dione.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e]isoindole-1,7-dione
PubChem CID15340860
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e]isoindole-1,7-dione
SMILESC[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)NC[C@@H]12
InChIInChI=1S/C18H23NO2/c1-17-7-5-12(20)9-11(17)3-4-13-14(17)6-8-18(2)15(13)10-19-16(18)21/h3-4,9,13-15H,5-8,10H2,1-2H3,(H,19,21)/t13-,14+,15+,17+,18+/m1/s1
InChIKeyAZSROUVCQZOEFJ-RCMKLKEOSA-N
XLogP2.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e]isoindole-1,7-dione with MolForge

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Related Compounds

(8R,9S,10S,13S,14R)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 163014958
(8R,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124897067
(10R,13S)-17-iodo-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 67975988
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657
(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7091688
(8S,9S,10R,13S,14S)-13-ethyl-10-methyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 141222018
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 46236154
(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 25125951
(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 124514851
(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11875278
(8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 154230465
3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 162018564

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e]isoindole-1,7-dione?
The IUPAC name of (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e]isoindole-1,7-dione (CID 15340860) is (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e]isoindole-1,7-dione.
What is the SMILES notation for (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e]isoindole-1,7-dione?
The canonical SMILES for (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e]isoindole-1,7-dione is C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)NC[C@@H]12.
What is the InChIKey of (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e]isoindole-1,7-dione?
The InChIKey is AZSROUVCQZOEFJ-RCMKLKEOSA-N. The full InChI is InChI=1S/C18H23NO2/c1-17-7-5-12(20)9-11(17)3-4-13-14(17)6-8-18(2)15(13)10-19-16(18)21/h3-4,9,13-15H,5-8,10H2,1-2H3,(H,19,21)/t13-,14+,15+,17+,18+/m1/s1.
What are the key properties of (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e]isoindole-1,7-dione?
(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e]isoindole-1,7-dione has a molecular weight of 285.39 g/mol, XLogP of 2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e]isoindole-1,7-dione is sourced from PubChem (CID 15340860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).