(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide

C35H34N2O4 — CID 44610694

IUPAC(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1
InChIInChI=1S/C35H34N2O4/c1-23-30(14-9-17-36-23)37-32(39)25-15-16-29-28(18-25)31(38)19-27-21-35(41,26-12-7-4-8-13-26)33(2,40)22-34(27,29)20-24-10-5-3-6-11-24/h3-18,27,40-41H,19-22H2,1-2H3,(H,37,39)/t27-,33-,34-,35-/m1/s1
InChIKeyGZOXYYZSDATUNP-WHQVQTAISA-N
MW546.67 g/mol
LogP5.76
Rot. Bonds5

About (4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide

(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide (PubChem CID 44610694) has the molecular formula C35H34N2O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is (4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide.

Molecular Properties

Compound Name(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide
PubChem CID44610694
Molecular FormulaC35H34N2O4
Molecular Weight546.67 g/mol
Exact Mass546.25
IUPAC Name(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1
InChIInChI=1S/C35H34N2O4/c1-23-30(14-9-17-36-23)37-32(39)25-15-16-29-28(18-25)31(38)19-27-21-35(41,26-12-7-4-8-13-26)33(2,40)22-34(27,29)20-24-10-5-3-6-11-24/h3-18,27,40-41H,19-22H2,1-2H3,(H,37,39)/t27-,33-,34-,35-/m1/s1
InChIKeyGZOXYYZSDATUNP-WHQVQTAISA-N
XLogP5.76
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide 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 (4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide?
The IUPAC name of (4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide (CID 44610694) is (4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide.
What is the SMILES notation for (4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide?
The canonical SMILES for (4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide is Cc1ncccc1NC(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1.
What is the InChIKey of (4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide?
The InChIKey is GZOXYYZSDATUNP-WHQVQTAISA-N. The full InChI is InChI=1S/C35H34N2O4/c1-23-30(14-9-17-36-23)37-32(39)25-15-16-29-28(18-25)31(38)19-27-21-35(41,26-12-7-4-8-13-26)33(2,40)22-34(27,29)20-24-10-5-3-6-11-24/h3-18,27,40-41H,19-22H2,1-2H3,(H,37,39)/t27-,33-,34-,35-/m1/s1.
What are the key properties of (4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide?
(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide has a molecular weight of 546.67 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide is sourced from PubChem (CID 44610694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).