(3aS,3bS,9aR,9bR,11aR)-2-methoxy-4,5,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one

C21H33NO2 — CID 57191609

IUPAC(3aS,3bS,9aR,9bR,11aR)-2-methoxy-4,5,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one
SMILESCOC1C[C@H]2[C@@H]3C(C)N(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1
InChIInChI=1S/C21H33NO2/c1-13-19-16(7-8-20(2)12-15(24-5)11-17(19)20)21(3)9-6-14(23)10-18(21)22(13)4/h10,13,15-17,19H,6-9,11-12H2,1-5H3/t13?,15?,16-,17+,19-,20-,21-/m1/s1
InChIKeyMLAKITGANVLVAV-OTOBDRHSSA-N
MW331.50 g/mol
LogP4.03
Rot. Bonds1

About (3aS,3bS,9aR,9bR,11aR)-2-methoxy-4,5,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one

(3aS,3bS,9aR,9bR,11aR)-2-methoxy-4,5,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one (PubChem CID 57191609) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aR)-2-methoxy-4,5,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aR)-2-methoxy-4,5,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one
PubChem CID57191609
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name(3aS,3bS,9aR,9bR,11aR)-2-methoxy-4,5,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one
SMILESCOC1C[C@H]2[C@@H]3C(C)N(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1
InChIInChI=1S/C21H33NO2/c1-13-19-16(7-8-20(2)12-15(24-5)11-17(19)20)21(3)9-6-14(23)10-18(21)22(13)4/h10,13,15-17,19H,6-9,11-12H2,1-5H3/t13?,15?,16-,17+,19-,20-,21-/m1/s1
InChIKeyMLAKITGANVLVAV-OTOBDRHSSA-N
XLogP4.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,9aR,9bR,11aR)-2-methoxy-4,5,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aR)-2-methoxy-4,5,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one?
The IUPAC name of (3aS,3bS,9aR,9bR,11aR)-2-methoxy-4,5,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one (CID 57191609) is (3aS,3bS,9aR,9bR,11aR)-2-methoxy-4,5,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aR)-2-methoxy-4,5,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aR)-2-methoxy-4,5,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one is COC1C[C@H]2[C@@H]3C(C)N(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aR)-2-methoxy-4,5,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one?
The InChIKey is MLAKITGANVLVAV-OTOBDRHSSA-N. The full InChI is InChI=1S/C21H33NO2/c1-13-19-16(7-8-20(2)12-15(24-5)11-17(19)20)21(3)9-6-14(23)10-18(21)22(13)4/h10,13,15-17,19H,6-9,11-12H2,1-5H3/t13?,15?,16-,17+,19-,20-,21-/m1/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aR)-2-methoxy-4,5,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one?
(3aS,3bS,9aR,9bR,11aR)-2-methoxy-4,5,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one has a molecular weight of 331.50 g/mol, XLogP of 4.03, 1 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)-2-methoxy-4,5,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one is sourced from PubChem (CID 57191609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).