(1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

C67H80N2O6 — CID 161098330

IUPAC(1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESC[C@]1(C(=O)NC(=O)C2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12.C[C@]1(C(=O)NC(=O)C2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3cc(OCc4ccccc4)ccc3CC[C@@H]12
InChIInChI=1S/C37H43NO3.C30H37NO3/c1-35-21-12-22-36(2,33(39)38-34(40)37(23-10-5-11-24-37)29-15-8-4-9-16-29)32(35)20-18-28-17-19-30(25-31(28)35)41-26-27-13-6-3-7-14-27;1-28-16-9-17-29(2,25(28)15-13-21-12-14-23(32)20-24(21)28)26(33)31-27(34)30(18-7-4-8-19-30)22-10-5-3-6-11-22/h3-4,6-9,13-17,19,25,32H,5,10-12,18,20-24,26H2,1-2H3,(H,38,39,40);3,5-6,10-12,14,20,25,32H,4,7-9,13,15-19H2,1-2H3,(H,31,33,34)/t32-,35-,36+;25-,28-,29+/m11/s1
InChIKeyUICBMLGXZBFYJO-JXEGFQRPSA-N
MW1009.38 g/mol
LogP13.77
Rot. Bonds9

About (1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

(1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 161098330) has the molecular formula C67H80N2O6 and a molecular weight of 1009.38 g/mol. Its IUPAC name is (1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
PubChem CID161098330
Molecular FormulaC67H80N2O6
Molecular Weight1009.38 g/mol
Exact Mass1008.60
IUPAC Name(1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESC[C@]1(C(=O)NC(=O)C2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12.C[C@]1(C(=O)NC(=O)C2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3cc(OCc4ccccc4)ccc3CC[C@@H]12
InChIInChI=1S/C37H43NO3.C30H37NO3/c1-35-21-12-22-36(2,33(39)38-34(40)37(23-10-5-11-24-37)29-15-8-4-9-16-29)32(35)20-18-28-17-19-30(25-31(28)35)41-26-27-13-6-3-7-14-27;1-28-16-9-17-29(2,25(28)15-13-21-12-14-23(32)20-24(21)28)26(33)31-27(34)30(18-7-4-8-19-30)22-10-5-3-6-11-22/h3-4,6-9,13-17,19,25,32H,5,10-12,18,20-24,26H2,1-2H3,(H,38,39,40);3,5-6,10-12,14,20,25,32H,4,7-9,13,15-19H2,1-2H3,(H,31,33,34)/t32-,35-,36+;25-,28-,29+/m11/s1
InChIKeyUICBMLGXZBFYJO-JXEGFQRPSA-N
XLogP13.77
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.38
LogP ≤ 513.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 161098330) is (1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is C[C@]1(C(=O)NC(=O)C2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12.C[C@]1(C(=O)NC(=O)C2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3cc(OCc4ccccc4)ccc3CC[C@@H]12.
What is the InChIKey of (1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The InChIKey is UICBMLGXZBFYJO-JXEGFQRPSA-N. The full InChI is InChI=1S/C37H43NO3.C30H37NO3/c1-35-21-12-22-36(2,33(39)38-34(40)37(23-10-5-11-24-37)29-15-8-4-9-16-29)32(35)20-18-28-17-19-30(25-31(28)35)41-26-27-13-6-3-7-14-27;1-28-16-9-17-29(2,25(28)15-13-21-12-14-23(32)20-24(21)28)26(33)31-27(34)30(18-7-4-8-19-30)22-10-5-3-6-11-22/h3-4,6-9,13-17,19,25,32H,5,10-12,18,20-24,26H2,1-2H3,(H,38,39,40);3,5-6,10-12,14,20,25,32H,4,7-9,13,15-19H2,1-2H3,(H,31,33,34)/t32-,35-,36+;25-,28-,29+/m11/s1.
What are the key properties of (1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
(1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 1009.38 g/mol, XLogP of 13.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 161098330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).