(1R,4aR,4bR,10aR)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide

C27H43NO — CID 70593952

IUPAC(1R,4aR,4bR,10aR)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
SMILESCC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)N(C)C3CCCCC3)[C@H]2CC1
InChIInChI=1S/C27H43NO/c1-19(2)20-12-14-23-21(18-20)13-15-24-26(23,3)16-9-17-27(24,4)25(29)28(5)22-10-7-6-8-11-22/h13,18-19,22-24H,6-12,14-17H2,1-5H3/t23-,24+,26+,27+/m0/s1
InChIKeyHGEXJAXJODJQMU-GWUOUMRYSA-N
MW397.65 g/mol
LogP6.91
Rot. Bonds3

About (1R,4aR,4bR,10aR)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide

(1R,4aR,4bR,10aR)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide (PubChem CID 70593952) has the molecular formula C27H43NO and a molecular weight of 397.65 g/mol. Its IUPAC name is (1R,4aR,4bR,10aR)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1R,4aR,4bR,10aR)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
PubChem CID70593952
Molecular FormulaC27H43NO
Molecular Weight397.65 g/mol
Exact Mass397.33
IUPAC Name(1R,4aR,4bR,10aR)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
SMILESCC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)N(C)C3CCCCC3)[C@H]2CC1
InChIInChI=1S/C27H43NO/c1-19(2)20-12-14-23-21(18-20)13-15-24-26(23,3)16-9-17-27(24,4)25(29)28(5)22-10-7-6-8-11-22/h13,18-19,22-24H,6-12,14-17H2,1-5H3/t23-,24+,26+,27+/m0/s1
InChIKeyHGEXJAXJODJQMU-GWUOUMRYSA-N
XLogP6.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.65
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,4aR,4bR,10aR)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bR,10aR)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
The IUPAC name of (1R,4aR,4bR,10aR)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide (CID 70593952) is (1R,4aR,4bR,10aR)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1R,4aR,4bR,10aR)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1R,4aR,4bR,10aR)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide is CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)N(C)C3CCCCC3)[C@H]2CC1.
What is the InChIKey of (1R,4aR,4bR,10aR)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
The InChIKey is HGEXJAXJODJQMU-GWUOUMRYSA-N. The full InChI is InChI=1S/C27H43NO/c1-19(2)20-12-14-23-21(18-20)13-15-24-26(23,3)16-9-17-27(24,4)25(29)28(5)22-10-7-6-8-11-22/h13,18-19,22-24H,6-12,14-17H2,1-5H3/t23-,24+,26+,27+/m0/s1.
What are the key properties of (1R,4aR,4bR,10aR)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
(1R,4aR,4bR,10aR)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide has a molecular weight of 397.65 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bR,10aR)-N-cyclohexyl-N,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 70593952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).