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

C31H50N2O3 — CID 87104409

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

(2S,4aS,6aR,6aS,6bR,10R,12aS,14bR)-10-amino-N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (PubChem CID 87104409) has the molecular formula C31H50N2O3 and a molecular weight of 498.75 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,10R,12aS,14bR)-10-amino-N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4aS,6aR,6aS,6bR,10R,12aS,14bR)-10-amino-N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
• PubChem CID: 87104409
• Molecular Formula: C31H50N2O3
• Molecular Weight: 498.75 g/mol
• Exact Mass: 498.38
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,10R,12aS,14bR)-10-amino-N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
• SMILES: CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](N)C(C)(C)C5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C31H50N2O3/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)32)21(34)17-19-20-18-28(4,25(35)33(8)36)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,36H,9-16,18,32H2,1-8H3/t20-,22?,23+,24+,27+,28-,29-,30+,31+/m0/s1
• InChIKey: QBBWSKJVVASDJC-HZSBKUFFSA-N
• XLogP: 6.14
• TPSA: 83.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.75
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (2S,4aS,6aR,6aS,6bR,10R,12aS,14bR)-10-amino-N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (CID 87104409) is (2S,4aS,6aR,6aS,6bR,10R,12aS,14bR)-10-amino-N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide.

What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,10R,12aS,14bR)-10-amino-N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?

The canonical SMILES for (2S,4aS,6aR,6aS,6bR,10R,12aS,14bR)-10-amino-N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](N)C(C)(C)C5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (2S,4aS,6aR,6aS,6bR,10R,12aS,14bR)-10-amino-N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?

The InChIKey is QBBWSKJVVASDJC-HZSBKUFFSA-N. The full InChI is InChI=1S/C31H50N2O3/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)32)21(34)17-19-20-18-28(4,25(35)33(8)36)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,36H,9-16,18,32H2,1-8H3/t20-,22?,23+,24+,27+,28-,29-,30+,31+/m0/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,10R,12aS,14bR)-10-amino-N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?

(2S,4aS,6aR,6aS,6bR,10R,12aS,14bR)-10-amino-N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide has a molecular weight of 498.75 g/mol, XLogP of 6.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,10R,12aS,14bR)-10-amino-N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 87104409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).