[(3S,6aR,6aR,6bR,8aS,11S,12aR,14aR,14bS)-11-(methoxycarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14a-tetradecahydro-1H-picen-3-yl] acetate

C33H53NO5 — CID 87104425

About [(3S,6aR,6aR,6bR,8aS,11S,12aR,14aR,14bS)-11-(methoxycarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14a-tetradecahydro-1H-picen-3-yl] acetate

[(3S,6aR,6aR,6bR,8aS,11S,12aR,14aR,14bS)-11-(methoxycarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14a-tetradecahydro-1H-picen-3-yl] acetate (PubChem CID 87104425) has the molecular formula C33H53NO5 and a molecular weight of 543.79 g/mol. Its IUPAC name is [(3S,6aR,6aR,6bR,8aS,11S,12aR,14aR,14bS)-11-(methoxycarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14a-tetradecahydro-1H-picen-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,6aR,6aR,6bR,8aS,11S,12aR,14aR,14bS)-11-(methoxycarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14a-tetradecahydro-1H-picen-3-yl] acetate
• PubChem CID: 87104425
• Molecular Formula: C33H53NO5
• Molecular Weight: 543.79 g/mol
• Exact Mass: 543.39
• IUPAC Name: [(3S,6aR,6aR,6bR,8aS,11S,12aR,14aR,14bS)-11-(methoxycarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14a-tetradecahydro-1H-picen-3-yl] acetate
• SMILES: CONC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)C5CC[C@]43C)[C@H]2C1
• InChI: InChI=1S/C33H53NO5/c1-20(35)39-25-11-12-31(6)24(28(25,2)3)10-13-33(8)26(31)23(36)18-21-22-19-30(5,27(37)34-38-9)15-14-29(22,4)16-17-32(21,33)7/h21-22,24-26H,10-19H2,1-9H3,(H,34,37)/t21-,22-,24?,25+,26-,29-,30+,31+,32-,33-/m1/s1
• InChIKey: IEECNDKNQOSELB-TVJZKUAESA-N
• XLogP: 6.66
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.79
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,6aR,6aR,6bR,8aS,11S,12aR,14aR,14bS)-11-(methoxycarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14a-tetradecahydro-1H-picen-3-yl] acetate?

The IUPAC name of [(3S,6aR,6aR,6bR,8aS,11S,12aR,14aR,14bS)-11-(methoxycarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14a-tetradecahydro-1H-picen-3-yl] acetate (CID 87104425) is [(3S,6aR,6aR,6bR,8aS,11S,12aR,14aR,14bS)-11-(methoxycarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14a-tetradecahydro-1H-picen-3-yl] acetate.

What is the SMILES notation for [(3S,6aR,6aR,6bR,8aS,11S,12aR,14aR,14bS)-11-(methoxycarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14a-tetradecahydro-1H-picen-3-yl] acetate?

The canonical SMILES for [(3S,6aR,6aR,6bR,8aS,11S,12aR,14aR,14bS)-11-(methoxycarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14a-tetradecahydro-1H-picen-3-yl] acetate is CONC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)C5CC[C@]43C)[C@H]2C1.

What is the InChIKey of [(3S,6aR,6aR,6bR,8aS,11S,12aR,14aR,14bS)-11-(methoxycarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14a-tetradecahydro-1H-picen-3-yl] acetate?

The InChIKey is IEECNDKNQOSELB-TVJZKUAESA-N. The full InChI is InChI=1S/C33H53NO5/c1-20(35)39-25-11-12-31(6)24(28(25,2)3)10-13-33(8)26(31)23(36)18-21-22-19-30(5,27(37)34-38-9)15-14-29(22,4)16-17-32(21,33)7/h21-22,24-26H,10-19H2,1-9H3,(H,34,37)/t21-,22-,24?,25+,26-,29-,30+,31+,32-,33-/m1/s1.

What are the key properties of [(3S,6aR,6aR,6bR,8aS,11S,12aR,14aR,14bS)-11-(methoxycarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14a-tetradecahydro-1H-picen-3-yl] acetate?

[(3S,6aR,6aR,6bR,8aS,11S,12aR,14aR,14bS)-11-(methoxycarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14a-tetradecahydro-1H-picen-3-yl] acetate has a molecular weight of 543.79 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6aR,6aR,6bR,8aS,11S,12aR,14aR,14bS)-11-(methoxycarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14a-tetradecahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 87104425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).