N'-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(1R)-2-(2-aminoethyl)cyclohexyl]-N,N'-dimethyloxamide

C40H59N3O4 — CID 170730110

IUPACN'-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(1R)-2-(2-aminoethyl)cyclohexyl]-N,N'-dimethyloxamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CC[C@@]2(C)C3CC(C)(N(C)C(=O)C(=O)N(C)[C@@H]4CCCCC4CCN)CCC3(C)CCC12C
InChIInChI=1S/C40H59N3O4/c1-25-27-13-14-31-38(4,28(27)23-30(44)33(25)45)19-21-40(6)32-24-37(3,18-16-36(32,2)17-20-39(31,40)5)43(8)35(47)34(46)42(7)29-12-10-9-11-26(29)15-22-41/h13-14,23,26,29,32,45H,9-12,15-22,24,41H2,1-8H3/t26?,29-,32?,36?,37?,38?,39?,40+/m1/s1
InChIKeyKVTVIHGLUDLUCT-FAGFORFNSA-N
MW645.93 g/mol
LogP7.19
Rot. Bonds4

About N'-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(1R)-2-(2-aminoethyl)cyclohexyl]-N,N'-dimethyloxamide

N'-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(1R)-2-(2-aminoethyl)cyclohexyl]-N,N'-dimethyloxamide (PubChem CID 170730110) has the molecular formula C40H59N3O4 and a molecular weight of 645.93 g/mol. Its IUPAC name is N'-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(1R)-2-(2-aminoethyl)cyclohexyl]-N,N'-dimethyloxamide.

Molecular Properties

Compound NameN'-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(1R)-2-(2-aminoethyl)cyclohexyl]-N,N'-dimethyloxamide
PubChem CID170730110
Molecular FormulaC40H59N3O4
Molecular Weight645.93 g/mol
Exact Mass645.45
IUPAC NameN'-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(1R)-2-(2-aminoethyl)cyclohexyl]-N,N'-dimethyloxamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CC[C@@]2(C)C3CC(C)(N(C)C(=O)C(=O)N(C)[C@@H]4CCCCC4CCN)CCC3(C)CCC12C
InChIInChI=1S/C40H59N3O4/c1-25-27-13-14-31-38(4,28(27)23-30(44)33(25)45)19-21-40(6)32-24-37(3,18-16-36(32,2)17-20-39(31,40)5)43(8)35(47)34(46)42(7)29-12-10-9-11-26(29)15-22-41/h13-14,23,26,29,32,45H,9-12,15-22,24,41H2,1-8H3/t26?,29-,32?,36?,37?,38?,39?,40+/m1/s1
InChIKeyKVTVIHGLUDLUCT-FAGFORFNSA-N
XLogP7.19
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.93
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(1R)-2-(2-aminoethyl)cyclohexyl]-N,N'-dimethyloxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(1R)-2-(2-aminoethyl)cyclohexyl]-N,N'-dimethyloxamide?
The IUPAC name of N'-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(1R)-2-(2-aminoethyl)cyclohexyl]-N,N'-dimethyloxamide (CID 170730110) is N'-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(1R)-2-(2-aminoethyl)cyclohexyl]-N,N'-dimethyloxamide.
What is the SMILES notation for N'-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(1R)-2-(2-aminoethyl)cyclohexyl]-N,N'-dimethyloxamide?
The canonical SMILES for N'-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(1R)-2-(2-aminoethyl)cyclohexyl]-N,N'-dimethyloxamide is CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CC[C@@]2(C)C3CC(C)(N(C)C(=O)C(=O)N(C)[C@@H]4CCCCC4CCN)CCC3(C)CCC12C.
What is the InChIKey of N'-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(1R)-2-(2-aminoethyl)cyclohexyl]-N,N'-dimethyloxamide?
The InChIKey is KVTVIHGLUDLUCT-FAGFORFNSA-N. The full InChI is InChI=1S/C40H59N3O4/c1-25-27-13-14-31-38(4,28(27)23-30(44)33(25)45)19-21-40(6)32-24-37(3,18-16-36(32,2)17-20-39(31,40)5)43(8)35(47)34(46)42(7)29-12-10-9-11-26(29)15-22-41/h13-14,23,26,29,32,45H,9-12,15-22,24,41H2,1-8H3/t26?,29-,32?,36?,37?,38?,39?,40+/m1/s1.
What are the key properties of N'-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(1R)-2-(2-aminoethyl)cyclohexyl]-N,N'-dimethyloxamide?
N'-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(1R)-2-(2-aminoethyl)cyclohexyl]-N,N'-dimethyloxamide has a molecular weight of 645.93 g/mol, XLogP of 7.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(1R)-2-(2-aminoethyl)cyclohexyl]-N,N'-dimethyloxamide is sourced from PubChem (CID 170730110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).