(1-carboxy-2-sulfanylethyl)azanium;10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C33H55NO6S — CID 110180617

About (1-carboxy-2-sulfanylethyl)azanium;10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

(1-carboxy-2-sulfanylethyl)azanium;10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 110180617) has the molecular formula C33H55NO6S and a molecular weight of 593.87 g/mol. Its IUPAC name is (1-carboxy-2-sulfanylethyl)azanium;10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: (1-carboxy-2-sulfanylethyl)azanium;10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 110180617
• Molecular Formula: C33H55NO6S
• Molecular Weight: 593.87 g/mol
• Exact Mass: 593.38
• IUPAC Name: (1-carboxy-2-sulfanylethyl)azanium;10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC1(C)CCC2(C(=O)[O-])CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1.[NH3+]C(CS)C(=O)O
• InChI: InChI=1S/C30H48O4.C3H7NO2S/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6;4-2(1-7)3(5)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34);2,7H,1,4H2,(H,5,6)
• InChIKey: ODFCRSIMMXVRDW-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 145.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.87
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-carboxy-2-sulfanylethyl)azanium;10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of (1-carboxy-2-sulfanylethyl)azanium;10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 110180617) is (1-carboxy-2-sulfanylethyl)azanium;10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for (1-carboxy-2-sulfanylethyl)azanium;10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for (1-carboxy-2-sulfanylethyl)azanium;10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1(C)CCC2(C(=O)[O-])CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1.[NH3+]C(CS)C(=O)O.

What is the InChIKey of (1-carboxy-2-sulfanylethyl)azanium;10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is ODFCRSIMMXVRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O4.C3H7NO2S/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6;4-2(1-7)3(5)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34);2,7H,1,4H2,(H,5,6).

What are the key properties of (1-carboxy-2-sulfanylethyl)azanium;10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

(1-carboxy-2-sulfanylethyl)azanium;10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 593.87 g/mol, XLogP of 3.48, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-carboxy-2-sulfanylethyl)azanium;10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 110180617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).