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

C30H39NO — CID 10342621

IUPAC(1S,4aS,10aR)-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)c3ccccc3CC[C@@H]12
InChIInChI=1S/C30H39NO/c1-28-18-11-19-29(2,26(28)17-16-23-12-7-8-15-25(23)28)27(32)31-22-30(20-9-4-10-21-30)24-13-5-3-6-14-24/h3,5-8,12-15,26H,4,9-11,16-22H2,1-2H3,(H,31,32)/t26-,28-,29+/m1/s1
InChIKeyPXRKUDZYCJZQBB-CMYDWJSCSA-N
MW429.65 g/mol
LogP6.72
Rot. Bonds4

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

(1S,4aS,10aR)-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 10342621) has the molecular formula C30H39NO and a molecular weight of 429.65 g/mol. Its IUPAC name is (1S,4aS,10aR)-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aS,10aR)-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
PubChem CID10342621
Molecular FormulaC30H39NO
Molecular Weight429.65 g/mol
Exact Mass429.30
IUPAC Name(1S,4aS,10aR)-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)c3ccccc3CC[C@@H]12
InChIInChI=1S/C30H39NO/c1-28-18-11-19-29(2,26(28)17-16-23-12-7-8-15-25(23)28)27(32)31-22-30(20-9-4-10-21-30)24-13-5-3-6-14-24/h3,5-8,12-15,26H,4,9-11,16-22H2,1-2H3,(H,31,32)/t26-,28-,29+/m1/s1
InChIKeyPXRKUDZYCJZQBB-CMYDWJSCSA-N
XLogP6.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S,4aS,10aR)-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 10342621) is (1S,4aS,10aR)-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)-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S,4aS,10aR)-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)c3ccccc3CC[C@@H]12.
What is the InChIKey of (1S,4aS,10aR)-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The InChIKey is PXRKUDZYCJZQBB-CMYDWJSCSA-N. The full InChI is InChI=1S/C30H39NO/c1-28-18-11-19-29(2,26(28)17-16-23-12-7-8-15-25(23)28)27(32)31-22-30(20-9-4-10-21-30)24-13-5-3-6-14-24/h3,5-8,12-15,26H,4,9-11,16-22H2,1-2H3,(H,31,32)/t26-,28-,29+/m1/s1.
What are the key properties of (1S,4aS,10aR)-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
(1S,4aS,10aR)-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 429.65 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,10aR)-1,4a-dimethyl-N-[(1-phenylcyclohexyl)methyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 10342621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).