(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

C30H39NO2 — CID 10433666

IUPAC(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESC[C@]1(C(=O)NCC2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIInChI=1S/C30H39NO2/c1-28-16-9-17-29(2,26(28)15-13-22-12-14-24(32)20-25(22)28)27(33)31-21-30(18-7-4-8-19-30)23-10-5-3-6-11-23/h3,5-6,10-12,14,20,26,32H,4,7-9,13,15-19,21H2,1-2H3,(H,31,33)/t26-,28-,29+/m1/s1
InChIKeyJEXLPLDYRYUENX-CMYDWJSCSA-N
MW445.65 g/mol
LogP6.42
Rot. Bonds4

About (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 10433666) has the molecular formula C30H39NO2 and a molecular weight of 445.65 g/mol. Its IUPAC name is (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
PubChem CID10433666
Molecular FormulaC30H39NO2
Molecular Weight445.65 g/mol
Exact Mass445.30
IUPAC Name(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESC[C@]1(C(=O)NCC2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIInChI=1S/C30H39NO2/c1-28-16-9-17-29(2,26(28)15-13-22-12-14-24(32)20-25(22)28)27(33)31-21-30(18-7-4-8-19-30)23-10-5-3-6-11-23/h3,5-6,10-12,14,20,26,32H,4,7-9,13,15-19,21H2,1-2H3,(H,31,33)/t26-,28-,29+/m1/s1
InChIKeyJEXLPLDYRYUENX-CMYDWJSCSA-N
XLogP6.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-(3-phenylpropylamino)propan-2-yl]propanamide
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(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[(3-phenylpropylamino)methyl]piperidin-1-yl]propan-1-one
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2-Amino-N-[4-(2-amino-3-phenyl-propionylamino)-butyl]-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionamide
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2-[2-(2-{2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionylamino]-propionylamino}-acetylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid amide
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H-Tyr(2,6-diMe)-Tyr-Ac6c-Phe-Phe-NH2
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(4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 44400748
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(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 122195959

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 10433666) is (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is C[C@]1(C(=O)NCC2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12.
What is the InChIKey of (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The InChIKey is JEXLPLDYRYUENX-CMYDWJSCSA-N. The full InChI is InChI=1S/C30H39NO2/c1-28-16-9-17-29(2,26(28)15-13-22-12-14-24(32)20-25(22)28)27(33)31-21-30(18-7-4-8-19-30)23-10-5-3-6-11-23/h3,5-6,10-12,14,20,26,32H,4,7-9,13,15-19,21H2,1-2H3,(H,31,33)/t26-,28-,29+/m1/s1.
What are the key properties of (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 445.65 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 10433666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).