(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-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

C31H49NO3 — CID 127037420

IUPAC(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-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
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)N(C)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C31H49NO3/c1-19-11-16-31(26(34)32(8)35)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(33)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-23,25,35H,10-18H2,1-8H3/t19-,20+,22+,23-,25+,28+,29-,30-,31+/m1/s1
InChIKeyDAZBAKCEJSTLNE-ZOPQKVJUSA-N
MW483.74 g/mol
LogP7.06
Rot. Bonds1

About (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-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-hydroxy-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 127037420) has the molecular formula C31H49NO3 and a molecular weight of 483.74 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-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-hydroxy-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 CID127037420
Molecular FormulaC31H49NO3
Molecular Weight483.74 g/mol
Exact Mass483.37
IUPAC Name(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-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
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)N(C)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C31H49NO3/c1-19-11-16-31(26(34)32(8)35)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(33)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-23,25,35H,10-18H2,1-8H3/t19-,20+,22+,23-,25+,28+,29-,30-,31+/m1/s1
InChIKeyDAZBAKCEJSTLNE-ZOPQKVJUSA-N
XLogP7.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.74
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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-hydroxy-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-hydroxy-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-hydroxy-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 127037420) is (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-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-hydroxy-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-hydroxy-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 C[C@H]1[C@H](C)CC[C@]2(C(=O)N(C)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-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 DAZBAKCEJSTLNE-ZOPQKVJUSA-N. The full InChI is InChI=1S/C31H49NO3/c1-19-11-16-31(26(34)32(8)35)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(33)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-23,25,35H,10-18H2,1-8H3/t19-,20+,22+,23-,25+,28+,29-,30-,31+/m1/s1.
What are the key properties of (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-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-hydroxy-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 483.74 g/mol, XLogP of 7.06, 1 rotatable bonds, 1 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-hydroxy-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 127037420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).