(2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-hydroxy-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxamide

C31H48N2O4 — CID 91055580

About (2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-hydroxy-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxamide

(2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-hydroxy-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxamide (PubChem CID 91055580) has the molecular formula C31H48N2O4 and a molecular weight of 512.74 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-hydroxy-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-hydroxy-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxamide
• PubChem CID: 91055580
• Molecular Formula: C31H48N2O4
• Molecular Weight: 512.74 g/mol
• Exact Mass: 512.36
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-hydroxy-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxamide
• SMILES: CONC1=CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)NO)CC[C@]4(C)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C31H48N2O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33-37-8)21(34)17-19-20-18-28(4,25(35)32-36)14-13-27(20,3)15-16-30(19,31)6/h10,17,20,22,24,33,36H,9,11-16,18H2,1-8H3,(H,32,35)/t20-,22?,24+,27+,28-,29-,30+,31+/m0/s1
• InChIKey: JFHZULQKHYMMPT-ODBJWYBOSA-N
• XLogP: 6.12
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.74
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-hydroxy-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxamide?

The IUPAC name of (2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-hydroxy-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxamide (CID 91055580) is (2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-hydroxy-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxamide.

What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-hydroxy-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxamide?

The canonical SMILES for (2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-hydroxy-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxamide is CONC1=CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)NO)CC[C@]4(C)CC[C@]23C)C1(C)C.

What is the InChIKey of (2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-hydroxy-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxamide?

The InChIKey is JFHZULQKHYMMPT-ODBJWYBOSA-N. The full InChI is InChI=1S/C31H48N2O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33-37-8)21(34)17-19-20-18-28(4,25(35)32-36)14-13-27(20,3)15-16-30(19,31)6/h10,17,20,22,24,33,36H,9,11-16,18H2,1-8H3,(H,32,35)/t20-,22?,24+,27+,28-,29-,30+,31+/m0/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-hydroxy-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxamide?

(2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-hydroxy-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxamide has a molecular weight of 512.74 g/mol, XLogP of 6.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-hydroxy-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 91055580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).