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

C36H59NO5 — CID 53330093

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

[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[bis(2-hydroxyethyl)carbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (PubChem CID 53330093) has the molecular formula C36H59NO5 and a molecular weight of 585.87 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[bis(2-hydroxyethyl)carbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[bis(2-hydroxyethyl)carbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
• PubChem CID: 53330093
• Molecular Formula: C36H59NO5
• Molecular Weight: 585.87 g/mol
• Exact Mass: 585.44
• IUPAC Name: [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[bis(2-hydroxyethyl)carbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)N(CCO)CCO)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C36H59NO5/c1-23-11-16-36(31(41)37(19-21-38)20-22-39)18-17-34(7)26(30(36)24(23)2)9-10-28-33(6)14-13-29(42-25(3)40)32(4,5)27(33)12-15-35(28,34)8/h9,23-24,27-30,38-39H,10-22H2,1-8H3/t23-,24+,27+,28-,29+,30+,33+,34-,35-,36+/m1/s1
• InChIKey: RBNMGIFZWYKALF-PNOHBZKLSA-N
• XLogP: 6.39
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.87
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[bis(2-hydroxyethyl)carbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (CID 53330093) is [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[bis(2-hydroxyethyl)carbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate.

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

The canonical SMILES for [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[bis(2-hydroxyethyl)carbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)N(CCO)CCO)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

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

The InChIKey is RBNMGIFZWYKALF-PNOHBZKLSA-N. The full InChI is InChI=1S/C36H59NO5/c1-23-11-16-36(31(41)37(19-21-38)20-22-39)18-17-34(7)26(30(36)24(23)2)9-10-28-33(6)14-13-29(42-25(3)40)32(4,5)27(33)12-15-35(28,34)8/h9,23-24,27-30,38-39H,10-22H2,1-8H3/t23-,24+,27+,28-,29+,30+,33+,34-,35-,36+/m1/s1.

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

[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[bis(2-hydroxyethyl)carbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate has a molecular weight of 585.87 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[bis(2-hydroxyethyl)carbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 53330093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).