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

C25H31NO3 — CID 68833641

IUPAC(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(C(=O)NC)ccc12
InChIInChI=1S/C25H31NO3/c1-4-24-16-23(2,28)25(29,19-8-6-5-7-9-19)15-20(24)12-10-17-14-18(22(27)26-3)11-13-21(17)24/h5-9,11,13-14,20,28-29H,4,10,12,15-16H2,1-3H3,(H,26,27)/t20-,23-,24-,25-/m1/s1
InChIKeyHOUOYRTXDWNRTB-KMRPREKFSA-N
MW393.53 g/mol
LogP3.69
Rot. Bonds3

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

(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide (PubChem CID 68833641) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is (4bR,6R,7R,8aR)-4b-ethyl-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-ethyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide
PubChem CID68833641
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(C(=O)NC)ccc12
InChIInChI=1S/C25H31NO3/c1-4-24-16-23(2,28)25(29,19-8-6-5-7-9-19)15-20(24)12-10-17-14-18(22(27)26-3)11-13-21(17)24/h5-9,11,13-14,20,28-29H,4,10,12,15-16H2,1-3H3,(H,26,27)/t20-,23-,24-,25-/m1/s1
InChIKeyHOUOYRTXDWNRTB-KMRPREKFSA-N
XLogP3.69
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.69
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-ethyl-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-ethyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide (CID 68833641) is (4bR,6R,7R,8aR)-4b-ethyl-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-ethyl-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-ethyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide is CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(C(=O)NC)ccc12.
What is the InChIKey of (4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide?
The InChIKey is HOUOYRTXDWNRTB-KMRPREKFSA-N. The full InChI is InChI=1S/C25H31NO3/c1-4-24-16-23(2,28)25(29,19-8-6-5-7-9-19)15-20(24)12-10-17-14-18(22(27)26-3)11-13-21(17)24/h5-9,11,13-14,20,28-29H,4,10,12,15-16H2,1-3H3,(H,26,27)/t20-,23-,24-,25-/m1/s1.
What are the key properties of (4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide?
(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 3.69, 3 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-ethyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide is sourced from PubChem (CID 68833641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).