(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,1,2,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide

C32H51NO3 — CID 127037419

IUPAC(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,1,2,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide
SMILESCON(C)C(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H51NO3/c1-20-12-17-32(27(35)33(8)36-9)19-18-30(6)22(26(32)21(20)2)10-11-24-29(5)15-14-25(34)28(3,4)23(29)13-16-31(24,30)7/h10,20-21,23-24,26H,11-19H2,1-9H3/t20-,21+,23+,24-,26+,29+,30-,31-,32+/m1/s1
InChIKeyOBVXQIMQOOJEEC-ISXFKSRVSA-N
MW497.76 g/mol
LogP7.23
Rot. Bonds2

About (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,1,2,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide

(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,1,2,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide (PubChem CID 127037419) has the molecular formula C32H51NO3 and a molecular weight of 497.76 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,1,2,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide.

Molecular Properties

Compound Name(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,1,2,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide
PubChem CID127037419
Molecular FormulaC32H51NO3
Molecular Weight497.76 g/mol
Exact Mass497.39
IUPAC Name(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,1,2,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide
SMILESCON(C)C(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H51NO3/c1-20-12-17-32(27(35)33(8)36-9)19-18-30(6)22(26(32)21(20)2)10-11-24-29(5)15-14-25(34)28(3,4)23(29)13-16-31(24,30)7/h10,20-21,23-24,26H,11-19H2,1-9H3/t20-,21+,23+,24-,26+,29+,30-,31-,32+/m1/s1
InChIKeyOBVXQIMQOOJEEC-ISXFKSRVSA-N
XLogP7.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.76
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,1,2,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,1,2,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,1,2,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide (CID 127037419) is (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,1,2,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide.
What is the SMILES notation for (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,1,2,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The canonical SMILES for (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,1,2,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide is CON(C)C(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,1,2,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The InChIKey is OBVXQIMQOOJEEC-ISXFKSRVSA-N. The full InChI is InChI=1S/C32H51NO3/c1-20-12-17-32(27(35)33(8)36-9)19-18-30(6)22(26(32)21(20)2)10-11-24-29(5)15-14-25(34)28(3,4)23(29)13-16-31(24,30)7/h10,20-21,23-24,26H,11-19H2,1-9H3/t20-,21+,23+,24-,26+,29+,30-,31-,32+/m1/s1.
What are the key properties of (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,1,2,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,1,2,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide has a molecular weight of 497.76 g/mol, XLogP of 7.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-methoxy-N,1,2,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide is sourced from PubChem (CID 127037419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).