(1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

C27H35NO — CID 54006345

IUPAC(1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(C(=O)NCc3ccccc3)CCC[C@]21C
InChIInChI=1S/C27H35NO/c1-19(2)21-11-13-23-22(17-21)12-14-24-26(23,3)15-8-16-27(24,4)25(29)28-18-20-9-6-5-7-10-20/h5-7,9-11,13,17,19,24H,8,12,14-16,18H2,1-4H3,(H,28,29)/t24-,26-,27+/m1/s1
InChIKeyKPDKVJZQFPLYRN-IEUSDUHPSA-N
MW389.58 g/mol
LogP6.14
Rot. Bonds4

About (1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

(1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 54006345) has the molecular formula C27H35NO and a molecular weight of 389.58 g/mol. Its IUPAC name is (1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
PubChem CID54006345
Molecular FormulaC27H35NO
Molecular Weight389.58 g/mol
Exact Mass389.27
IUPAC Name(1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(C(=O)NCc3ccccc3)CCC[C@]21C
InChIInChI=1S/C27H35NO/c1-19(2)21-11-13-23-22(17-21)12-14-24-26(23,3)15-8-16-27(24,4)25(29)28-18-20-9-6-5-7-10-20/h5-7,9-11,13,17,19,24H,8,12,14-16,18H2,1-4H3,(H,28,29)/t24-,26-,27+/m1/s1
InChIKeyKPDKVJZQFPLYRN-IEUSDUHPSA-N
XLogP6.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 54006345) is (1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is CC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(C(=O)NCc3ccccc3)CCC[C@]21C.
What is the InChIKey of (1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The InChIKey is KPDKVJZQFPLYRN-IEUSDUHPSA-N. The full InChI is InChI=1S/C27H35NO/c1-19(2)21-11-13-23-22(17-21)12-14-24-26(23,3)15-8-16-27(24,4)25(29)28-18-20-9-6-5-7-10-20/h5-7,9-11,13,17,19,24H,8,12,14-16,18H2,1-4H3,(H,28,29)/t24-,26-,27+/m1/s1.
What are the key properties of (1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
(1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 389.58 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 54006345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).