(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide

C31H49NO3 — CID 127037520

IUPAC(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide
SMILESCN(O)C(=O)[C@]12CCC(C)(C)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/C31H49NO3/c1-26(2)15-17-31(25(34)32(8)35)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(33)27(3,4)22(28)11-14-30(23,29)7/h9,21-23,35H,10-19H2,1-8H3/t21-,22-,23+,28-,29+,30+,31-/m0/s1
InChIKeyLMUOAZYLFICLON-VNNAKPRGSA-N
MW483.74 g/mol
LogP7.20
Rot. Bonds1

About (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide

(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide (PubChem CID 127037520) has the molecular formula C31H49NO3 and a molecular weight of 483.74 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide.

Molecular Properties

Compound Name(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide
PubChem CID127037520
Molecular FormulaC31H49NO3
Molecular Weight483.74 g/mol
Exact Mass483.37
IUPAC Name(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide
SMILESCN(O)C(=O)[C@]12CCC(C)(C)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/C31H49NO3/c1-26(2)15-17-31(25(34)32(8)35)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(33)27(3,4)22(28)11-14-30(23,29)7/h9,21-23,35H,10-19H2,1-8H3/t21-,22-,23+,28-,29+,30+,31-/m0/s1
InChIKeyLMUOAZYLFICLON-VNNAKPRGSA-N
XLogP7.20
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 ≤ 57.20
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'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide?
The IUPAC name of (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide (CID 127037520) is (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide.
What is the SMILES notation for (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide?
The canonical SMILES for (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide is CN(O)C(=O)[C@]12CCC(C)(C)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 (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide?
The InChIKey is LMUOAZYLFICLON-VNNAKPRGSA-N. The full InChI is InChI=1S/C31H49NO3/c1-26(2)15-17-31(25(34)32(8)35)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(33)27(3,4)22(28)11-14-30(23,29)7/h9,21-23,35H,10-19H2,1-8H3/t21-,22-,23+,28-,29+,30+,31-/m0/s1.
What are the key properties of (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide?
(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide has a molecular weight of 483.74 g/mol, XLogP of 7.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-hydroxy-N,2,2,6a,6b,9,9,12a-octamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxamide is sourced from PubChem (CID 127037520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).