(4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide

C30H33NO3 — CID 67989229

IUPAC(4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide
SMILESCNC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1
InChIInChI=1S/C30H33NO3/c1-28(33)20-29(18-21-9-5-3-6-10-21)25(19-30(28,34)24-11-7-4-8-12-24)15-13-22-17-23(27(32)31-2)14-16-26(22)29/h3-12,14,16-17,25,33-34H,13,15,18-20H2,1-2H3,(H,31,32)/t25-,28-,29-,30-/m1/s1
InChIKeyBRKGVMFJVBHJIN-LOIHPRHOSA-N
MW455.60 g/mol
LogP4.52
Rot. Bonds4

About (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide

(4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide (PubChem CID 67989229) has the molecular formula C30H33NO3 and a molecular weight of 455.60 g/mol. Its IUPAC name is (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide.

Molecular Properties

Compound Name(4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide
PubChem CID67989229
Molecular FormulaC30H33NO3
Molecular Weight455.60 g/mol
Exact Mass455.25
IUPAC Name(4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide
SMILESCNC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1
InChIInChI=1S/C30H33NO3/c1-28(33)20-29(18-21-9-5-3-6-10-21)25(19-30(28,34)24-11-7-4-8-12-24)15-13-22-17-23(27(32)31-2)14-16-26(22)29/h3-12,14,16-17,25,33-34H,13,15,18-20H2,1-2H3,(H,31,32)/t25-,28-,29-,30-/m1/s1
InChIKeyBRKGVMFJVBHJIN-LOIHPRHOSA-N
XLogP4.52
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide?
The IUPAC name of (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide (CID 67989229) is (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide.
What is the SMILES notation for (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide?
The canonical SMILES for (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide is CNC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1.
What is the InChIKey of (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide?
The InChIKey is BRKGVMFJVBHJIN-LOIHPRHOSA-N. The full InChI is InChI=1S/C30H33NO3/c1-28(33)20-29(18-21-9-5-3-6-10-21)25(19-30(28,34)24-11-7-4-8-12-24)15-13-22-17-23(27(32)31-2)14-16-26(22)29/h3-12,14,16-17,25,33-34H,13,15,18-20H2,1-2H3,(H,31,32)/t25-,28-,29-,30-/m1/s1.
What are the key properties of (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide?
(4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide has a molecular weight of 455.60 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide is sourced from PubChem (CID 67989229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).