(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-2,7-dione

C18H25NO2 — CID 57249036

IUPAC(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-2,7-dione
SMILESC[C@]12CC[C@@H]3[C@@H](CN=C4CC(=O)CC[C@@]43C)[C@@H]1CC(=O)C2
InChIInChI=1S/C18H25NO2/c1-17-5-4-14-13(15(17)7-12(21)9-17)10-19-16-8-11(20)3-6-18(14,16)2/h13-15H,3-10H2,1-2H3/t13-,14-,15+,17-,18-/m1/s1
InChIKeyVSNQVZCCVGDWSW-DMHIMHRUSA-N
MW287.40 g/mol
LogP3.21
Rot. Bonds

About (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-2,7-dione

(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-2,7-dione (PubChem CID 57249036) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-2,7-dione.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-2,7-dione
PubChem CID57249036
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-2,7-dione
SMILESC[C@]12CC[C@@H]3[C@@H](CN=C4CC(=O)CC[C@@]43C)[C@@H]1CC(=O)C2
InChIInChI=1S/C18H25NO2/c1-17-5-4-14-13(15(17)7-12(21)9-17)10-19-16-8-11(20)3-6-18(14,16)2/h13-15H,3-10H2,1-2H3/t13-,14-,15+,17-,18-/m1/s1
InChIKeyVSNQVZCCVGDWSW-DMHIMHRUSA-N
XLogP3.21
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-2,7-dione with MolForge

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Related Compounds

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CID 57440560
(8S,9R,10R,13R,14S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthrene-3,6,16-trione
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(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[2,4,6-tri(propan-2-yl)benzoyl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
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(1S,3aS,3bS,9aR,9bS,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
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(3aS,3bS,9aR,9bR,11aS)-N-(3-chloro-2-methylpropyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
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tert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-2,7-dione?
The IUPAC name of (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-2,7-dione (CID 57249036) is (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-2,7-dione.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-2,7-dione?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-2,7-dione is C[C@]12CC[C@@H]3[C@@H](CN=C4CC(=O)CC[C@@]43C)[C@@H]1CC(=O)C2.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-2,7-dione?
The InChIKey is VSNQVZCCVGDWSW-DMHIMHRUSA-N. The full InChI is InChI=1S/C18H25NO2/c1-17-5-4-14-13(15(17)7-12(21)9-17)10-19-16-8-11(20)3-6-18(14,16)2/h13-15H,3-10H2,1-2H3/t13-,14-,15+,17-,18-/m1/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-2,7-dione?
(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-2,7-dione has a molecular weight of 287.40 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-2,7-dione is sourced from PubChem (CID 57249036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).