[2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-oxoethoxy]-hydroxy-oxoazanium

C32H50NO7+ — CID 132601719

About [2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-oxoethoxy]-hydroxy-oxoazanium

[2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-oxoethoxy]-hydroxy-oxoazanium (PubChem CID 132601719) has the molecular formula C32H50NO7+ and a molecular weight of 560.75 g/mol. Its IUPAC name is [2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-oxoethoxy]-hydroxy-oxoazanium.

Molecular Properties

• Compound Name: [2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-oxoethoxy]-hydroxy-oxoazanium
• PubChem CID: 132601719
• Molecular Formula: C32H50NO7+
• Molecular Weight: 560.75 g/mol
• Exact Mass: 560.36
• IUPAC Name: [2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-oxoethoxy]-hydroxy-oxoazanium
• SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CO[N+](=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C32H49NO7/c1-27(2)14-16-32(26(35)36)17-15-30(6)20(21(32)18-27)8-9-23-29(5)12-11-24(40-25(34)19-39-33(37)38)28(3,4)22(29)10-13-31(23,30)7/h8,21-24H,9-19H2,1-7H3,(H-,35,36,37,38)/p+1/t21-,22-,23+,24-,29-,30+,31+,32-/m0/s1
• InChIKey: UHQYXSMYOKXSFW-HLGZDHECSA-O
• XLogP: 6.88
• TPSA: 113.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.75
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-oxoethoxy]-hydroxy-oxoazanium?

The IUPAC name of [2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-oxoethoxy]-hydroxy-oxoazanium (CID 132601719) is [2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-oxoethoxy]-hydroxy-oxoazanium.

What is the SMILES notation for [2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-oxoethoxy]-hydroxy-oxoazanium?

The canonical SMILES for [2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-oxoethoxy]-hydroxy-oxoazanium is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CO[N+](=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of [2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-oxoethoxy]-hydroxy-oxoazanium?

The InChIKey is UHQYXSMYOKXSFW-HLGZDHECSA-O. The full InChI is InChI=1S/C32H49NO7/c1-27(2)14-16-32(26(35)36)17-15-30(6)20(21(32)18-27)8-9-23-29(5)12-11-24(40-25(34)19-39-33(37)38)28(3,4)22(29)10-13-31(23,30)7/h8,21-24H,9-19H2,1-7H3,(H-,35,36,37,38)/p+1/t21-,22-,23+,24-,29-,30+,31+,32-/m0/s1.

What are the key properties of [2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-oxoethoxy]-hydroxy-oxoazanium?

[2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-oxoethoxy]-hydroxy-oxoazanium has a molecular weight of 560.75 g/mol, XLogP of 6.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-oxoethoxy]-hydroxy-oxoazanium is sourced from PubChem (CID 132601719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).