(3aS,11aS)-7-hydroxy-11a-methyl-3,3a,10,11-tetrahydro-2H-cyclopenta[i]phenanthridin-1-one

C17H17NO2 — CID 135460342

IUPAC(3aS,11aS)-7-hydroxy-11a-methyl-3,3a,10,11-tetrahydro-2H-cyclopenta[i]phenanthridin-1-one
SMILESC[C@]12CCc3c(cnc4cc(O)ccc34)[C@@H]1CCC2=O
InChIInChI=1S/C17H17NO2/c1-17-7-6-11-12-3-2-10(19)8-15(12)18-9-13(11)14(17)4-5-16(17)20/h2-3,8-9,14,19H,4-7H2,1H3/t14-,17-/m0/s1
InChIKeyZILLMCAMVOVMQM-YOEHRIQHSA-N
MW267.33 g/mol
LogP3.34
Rot. Bonds

About (3aS,11aS)-7-hydroxy-11a-methyl-3,3a,10,11-tetrahydro-2H-cyclopenta[i]phenanthridin-1-one

(3aS,11aS)-7-hydroxy-11a-methyl-3,3a,10,11-tetrahydro-2H-cyclopenta[i]phenanthridin-1-one (PubChem CID 135460342) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (3aS,11aS)-7-hydroxy-11a-methyl-3,3a,10,11-tetrahydro-2H-cyclopenta[i]phenanthridin-1-one.

Molecular Properties

Compound Name(3aS,11aS)-7-hydroxy-11a-methyl-3,3a,10,11-tetrahydro-2H-cyclopenta[i]phenanthridin-1-one
PubChem CID135460342
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(3aS,11aS)-7-hydroxy-11a-methyl-3,3a,10,11-tetrahydro-2H-cyclopenta[i]phenanthridin-1-one
SMILESC[C@]12CCc3c(cnc4cc(O)ccc34)[C@@H]1CCC2=O
InChIInChI=1S/C17H17NO2/c1-17-7-6-11-12-3-2-10(19)8-15(12)18-9-13(11)14(17)4-5-16(17)20/h2-3,8-9,14,19H,4-7H2,1H3/t14-,17-/m0/s1
InChIKeyZILLMCAMVOVMQM-YOEHRIQHSA-N
XLogP3.34
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,11aS)-7-hydroxy-11a-methyl-3,3a,10,11-tetrahydro-2H-cyclopenta[i]phenanthridin-1-one?
The IUPAC name of (3aS,11aS)-7-hydroxy-11a-methyl-3,3a,10,11-tetrahydro-2H-cyclopenta[i]phenanthridin-1-one (CID 135460342) is (3aS,11aS)-7-hydroxy-11a-methyl-3,3a,10,11-tetrahydro-2H-cyclopenta[i]phenanthridin-1-one.
What is the SMILES notation for (3aS,11aS)-7-hydroxy-11a-methyl-3,3a,10,11-tetrahydro-2H-cyclopenta[i]phenanthridin-1-one?
The canonical SMILES for (3aS,11aS)-7-hydroxy-11a-methyl-3,3a,10,11-tetrahydro-2H-cyclopenta[i]phenanthridin-1-one is C[C@]12CCc3c(cnc4cc(O)ccc34)[C@@H]1CCC2=O.
What is the InChIKey of (3aS,11aS)-7-hydroxy-11a-methyl-3,3a,10,11-tetrahydro-2H-cyclopenta[i]phenanthridin-1-one?
The InChIKey is ZILLMCAMVOVMQM-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H17NO2/c1-17-7-6-11-12-3-2-10(19)8-15(12)18-9-13(11)14(17)4-5-16(17)20/h2-3,8-9,14,19H,4-7H2,1H3/t14-,17-/m0/s1.
What are the key properties of (3aS,11aS)-7-hydroxy-11a-methyl-3,3a,10,11-tetrahydro-2H-cyclopenta[i]phenanthridin-1-one?
(3aS,11aS)-7-hydroxy-11a-methyl-3,3a,10,11-tetrahydro-2H-cyclopenta[i]phenanthridin-1-one has a molecular weight of 267.33 g/mol, XLogP of 3.34, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,11aS)-7-hydroxy-11a-methyl-3,3a,10,11-tetrahydro-2H-cyclopenta[i]phenanthridin-1-one is sourced from PubChem (CID 135460342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).