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

C32H50N2O4 — CID 46916993

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

(2S,4aS,6aS,6bR,10S,12aS)-10-acetamido-N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (PubChem CID 46916993) has the molecular formula C32H50N2O4 and a molecular weight of 526.76 g/mol. Its IUPAC name is (2S,4aS,6aS,6bR,10S,12aS)-10-acetamido-N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-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,6aS,6bR,10S,12aS)-10-acetamido-N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
• PubChem CID: 46916993
• Molecular Formula: C32H50N2O4
• Molecular Weight: 526.76 g/mol
• Exact Mass: 526.38
• IUPAC Name: (2S,4aS,6aS,6bR,10S,12aS)-10-acetamido-N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
• SMILES: CC(=O)N[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4C[C@@](C)(C(=O)NO)CC[C@]4(C)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C32H50N2O4/c1-19(35)33-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(36)17-20-21-18-29(5,26(37)34-38)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25,38H,9-16,18H2,1-8H3,(H,33,35)(H,34,37)/t21?,23?,24-,25?,28+,29-,30-,31+,32+/m0/s1
• InChIKey: FBIFMRBJMRXKHF-PPPKKFIDSA-N
• XLogP: 5.98
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.76
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
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,6aS,6bR,10S,12aS)-10-acetamido-N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-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,6aS,6bR,10S,12aS)-10-acetamido-N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (CID 46916993) is (2S,4aS,6aS,6bR,10S,12aS)-10-acetamido-N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-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,6aS,6bR,10S,12aS)-10-acetamido-N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-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,6aS,6bR,10S,12aS)-10-acetamido-N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is CC(=O)N[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4C[C@@](C)(C(=O)NO)CC[C@]4(C)CC[C@]23C)C1(C)C.

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

The InChIKey is FBIFMRBJMRXKHF-PPPKKFIDSA-N. The full InChI is InChI=1S/C32H50N2O4/c1-19(35)33-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(36)17-20-21-18-29(5,26(37)34-38)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25,38H,9-16,18H2,1-8H3,(H,33,35)(H,34,37)/t21?,23?,24-,25?,28+,29-,30-,31+,32+/m0/s1.

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

(2S,4aS,6aS,6bR,10S,12aS)-10-acetamido-N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide has a molecular weight of 526.76 g/mol, XLogP of 5.98, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aS,6bR,10S,12aS)-10-acetamido-N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 46916993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).