3-(7-formyl-1-oxo-1,4-thiazepan-4-yl)propyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C39H63NO5S — CID 155446734

About 3-(7-formyl-1-oxo-1,4-thiazepan-4-yl)propyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3-(7-formyl-1-oxo-1,4-thiazepan-4-yl)propyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 155446734) has the molecular formula C39H63NO5S and a molecular weight of 658.00 g/mol. Its IUPAC name is 3-(7-formyl-1-oxo-1,4-thiazepan-4-yl)propyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: 3-(7-formyl-1-oxo-1,4-thiazepan-4-yl)propyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 155446734
• Molecular Formula: C39H63NO5S
• Molecular Weight: 658.00 g/mol
• Exact Mass: 657.44
• IUPAC Name: 3-(7-formyl-1-oxo-1,4-thiazepan-4-yl)propyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC1(C)CC[C@]2(C(=O)OCCCN3CCC(C=O)S(=O)CC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C39H63NO5S/c1-34(2)16-18-39(33(43)45-23-8-20-40-21-13-27(26-41)46(44)24-22-40)19-17-37(6)28(29(39)25-34)9-10-31-36(5)14-12-32(42)35(3,4)30(36)11-15-38(31,37)7/h9,26-27,29-32,42H,8,10-25H2,1-7H3/t27?,29-,30-,31+,32-,36-,37+,38+,39-,46?/m0/s1
• InChIKey: HEXWEPCFJATBCT-NVLLJHAESA-N
• XLogP: 7.10
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.00
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(7-formyl-1-oxo-1,4-thiazepan-4-yl)propyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of 3-(7-formyl-1-oxo-1,4-thiazepan-4-yl)propyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 155446734) is 3-(7-formyl-1-oxo-1,4-thiazepan-4-yl)propyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for 3-(7-formyl-1-oxo-1,4-thiazepan-4-yl)propyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for 3-(7-formyl-1-oxo-1,4-thiazepan-4-yl)propyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1(C)CC[C@]2(C(=O)OCCCN3CCC(C=O)S(=O)CC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of 3-(7-formyl-1-oxo-1,4-thiazepan-4-yl)propyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is HEXWEPCFJATBCT-NVLLJHAESA-N. The full InChI is InChI=1S/C39H63NO5S/c1-34(2)16-18-39(33(43)45-23-8-20-40-21-13-27(26-41)46(44)24-22-40)19-17-37(6)28(29(39)25-34)9-10-31-36(5)14-12-32(42)35(3,4)30(36)11-15-38(31,37)7/h9,26-27,29-32,42H,8,10-25H2,1-7H3/t27?,29-,30-,31+,32-,36-,37+,38+,39-,46?/m0/s1.

What are the key properties of 3-(7-formyl-1-oxo-1,4-thiazepan-4-yl)propyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

3-(7-formyl-1-oxo-1,4-thiazepan-4-yl)propyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 658.00 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-formyl-1-oxo-1,4-thiazepan-4-yl)propyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 155446734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).