[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-[[4-[hydroxy(oxido)amino]phenyl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate

C38H53N2O6- — CID 163126908

About [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-[[4-[hydroxy(oxido)amino]phenyl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate

[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-[[4-[hydroxy(oxido)amino]phenyl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate (PubChem CID 163126908) has the molecular formula C38H53N2O6- and a molecular weight of 633.85 g/mol. Its IUPAC name is [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-[[4-[hydroxy(oxido)amino]phenyl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-[[4-[hydroxy(oxido)amino]phenyl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
• PubChem CID: 163126908
• Molecular Formula: C38H53N2O6-
• Molecular Weight: 633.85 g/mol
• Exact Mass: 633.39
• IUPAC Name: [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-[[4-[hydroxy(oxido)amino]phenyl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@H]4C[C@@](C)(C(=O)Nc5ccc(N([O-])O)cc5)CC[C@]4(C)CC[C@@]23C)C1(C)C
• InChI: InChI=1S/C38H53N2O6/c1-23(41)46-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-26-27-22-35(5,18-17-34(27,4)19-20-37(26,38)7)32(43)39-24-9-11-25(12-10-24)40(44)45/h9-12,21,27,29-31,44H,13-20,22H2,1-8H3,(H,39,43)/q-1/t27-,29-,30+,31-,34-,35+,36-,37+,38-/m1/s1
• InChIKey: TXBXZBWBWYKBLM-RXBNCCETSA-N
• XLogP: 8.23
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.85
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-[[4-[hydroxy(oxido)amino]phenyl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?

The IUPAC name of [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-[[4-[hydroxy(oxido)amino]phenyl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate (CID 163126908) is [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-[[4-[hydroxy(oxido)amino]phenyl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate.

What is the SMILES notation for [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-[[4-[hydroxy(oxido)amino]phenyl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?

The canonical SMILES for [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-[[4-[hydroxy(oxido)amino]phenyl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@H]4C[C@@](C)(C(=O)Nc5ccc(N([O-])O)cc5)CC[C@]4(C)CC[C@@]23C)C1(C)C.

What is the InChIKey of [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-[[4-[hydroxy(oxido)amino]phenyl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?

The InChIKey is TXBXZBWBWYKBLM-RXBNCCETSA-N. The full InChI is InChI=1S/C38H53N2O6/c1-23(41)46-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-26-27-22-35(5,18-17-34(27,4)19-20-37(26,38)7)32(43)39-24-9-11-25(12-10-24)40(44)45/h9-12,21,27,29-31,44H,13-20,22H2,1-8H3,(H,39,43)/q-1/t27-,29-,30+,31-,34-,35+,36-,37+,38-/m1/s1.

What are the key properties of [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-[[4-[hydroxy(oxido)amino]phenyl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?

[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-[[4-[hydroxy(oxido)amino]phenyl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate has a molecular weight of 633.85 g/mol, XLogP of 8.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-[[4-[hydroxy(oxido)amino]phenyl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 163126908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).