(4bR,6R,7R,8aS)-4b-benzyl-7-cyclohexa-2,4-dien-1-yl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide

C35H36N2O4 — CID 67989219

IUPAC(4bR,6R,7R,8aS)-4b-benzyl-7-cyclohexa-2,4-dien-1-yl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(C3C=CC=CC3)[C@](C)(O)C[C@@]21Cc1ccccc1
InChIInChI=1S/C35H36N2O4/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/h3-12,14-18,26-27,40-41H,13,19-22H2,1-2H3,(H,37,39)/t26?,27-,33-,34-,35-/m1/s1
InChIKeyREACDANOGKLZBZ-MVRVRIRZSA-N
MW548.68 g/mol
LogP5.73
Rot. Bonds5

About (4bR,6R,7R,8aS)-4b-benzyl-7-cyclohexa-2,4-dien-1-yl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide

(4bR,6R,7R,8aS)-4b-benzyl-7-cyclohexa-2,4-dien-1-yl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide (PubChem CID 67989219) has the molecular formula C35H36N2O4 and a molecular weight of 548.68 g/mol. Its IUPAC name is (4bR,6R,7R,8aS)-4b-benzyl-7-cyclohexa-2,4-dien-1-yl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide.

Molecular Properties

Compound Name(4bR,6R,7R,8aS)-4b-benzyl-7-cyclohexa-2,4-dien-1-yl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide
PubChem CID67989219
Molecular FormulaC35H36N2O4
Molecular Weight548.68 g/mol
Exact Mass548.27
IUPAC Name(4bR,6R,7R,8aS)-4b-benzyl-7-cyclohexa-2,4-dien-1-yl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(C3C=CC=CC3)[C@](C)(O)C[C@@]21Cc1ccccc1
InChIInChI=1S/C35H36N2O4/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/h3-12,14-18,26-27,40-41H,13,19-22H2,1-2H3,(H,37,39)/t26?,27-,33-,34-,35-/m1/s1
InChIKeyREACDANOGKLZBZ-MVRVRIRZSA-N
XLogP5.73
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4bR,6R,7R,8aS)-4b-benzyl-7-cyclohexa-2,4-dien-1-yl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4bR,6R,7R,8aS)-4b-benzyl-7-cyclohexa-2,4-dien-1-yl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide?
The IUPAC name of (4bR,6R,7R,8aS)-4b-benzyl-7-cyclohexa-2,4-dien-1-yl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide (CID 67989219) is (4bR,6R,7R,8aS)-4b-benzyl-7-cyclohexa-2,4-dien-1-yl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide.
What is the SMILES notation for (4bR,6R,7R,8aS)-4b-benzyl-7-cyclohexa-2,4-dien-1-yl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide?
The canonical SMILES for (4bR,6R,7R,8aS)-4b-benzyl-7-cyclohexa-2,4-dien-1-yl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide is Cc1ncccc1NC(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(C3C=CC=CC3)[C@](C)(O)C[C@@]21Cc1ccccc1.
What is the InChIKey of (4bR,6R,7R,8aS)-4b-benzyl-7-cyclohexa-2,4-dien-1-yl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide?
The InChIKey is REACDANOGKLZBZ-MVRVRIRZSA-N. The full InChI is InChI=1S/C35H36N2O4/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/h3-12,14-18,26-27,40-41H,13,19-22H2,1-2H3,(H,37,39)/t26?,27-,33-,34-,35-/m1/s1.
What are the key properties of (4bR,6R,7R,8aS)-4b-benzyl-7-cyclohexa-2,4-dien-1-yl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide?
(4bR,6R,7R,8aS)-4b-benzyl-7-cyclohexa-2,4-dien-1-yl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide has a molecular weight of 548.68 g/mol, XLogP of 5.73, 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-7-cyclohexa-2,4-dien-1-yl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-10-oxo-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide is sourced from PubChem (CID 67989219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).