[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[ethoxy(ethyl)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

C36H57NO5 — CID 87104712

About [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[ethoxy(ethyl)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,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[ethoxy(ethyl)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 87104712) has the molecular formula C36H57NO5 and a molecular weight of 583.85 g/mol. Its IUPAC name is [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[ethoxy(ethyl)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,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[ethoxy(ethyl)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: 87104712
• Molecular Formula: C36H57NO5
• Molecular Weight: 583.85 g/mol
• Exact Mass: 583.42
• IUPAC Name: [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[ethoxy(ethyl)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: CCON(CC)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](OC(C)=O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C36H57NO5/c1-11-37(41-12-2)30(40)33(7)18-17-32(6)19-20-35(9)24(25(32)22-33)21-26(39)29-34(8)15-14-28(42-23(3)38)31(4,5)27(34)13-16-36(29,35)10/h21,25,27-29H,11-20,22H2,1-10H3/t25-,27?,28-,29+,32+,33-,34-,35+,36+/m0/s1
• InChIKey: WGBITBPFKKDYBE-FKXKDEBHSA-N
• XLogP: 7.70
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.85
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
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,6bS,8aS,11S,12aR,14aR,14bS)-11-[ethoxy(ethyl)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,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[ethoxy(ethyl)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 87104712) is [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[ethoxy(ethyl)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,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[ethoxy(ethyl)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,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[ethoxy(ethyl)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 CCON(CC)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](OC(C)=O)C(C)(C)C5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[ethoxy(ethyl)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 WGBITBPFKKDYBE-FKXKDEBHSA-N. The full InChI is InChI=1S/C36H57NO5/c1-11-37(41-12-2)30(40)33(7)18-17-32(6)19-20-35(9)24(25(32)22-33)21-26(39)29-34(8)15-14-28(42-23(3)38)31(4,5)27(34)13-16-36(29,35)10/h21,25,27-29H,11-20,22H2,1-10H3/t25-,27?,28-,29+,32+,33-,34-,35+,36+/m0/s1.

What are the key properties of [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[ethoxy(ethyl)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,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[ethoxy(ethyl)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 583.85 g/mol, XLogP of 7.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[ethoxy(ethyl)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 87104712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).