29-(3-benzylspiro[4.5]decan-9-yl)-3,22-dimethyl-25,26-dithia-18-azaheptacyclo[14.11.1.115,19.02,11.03,8.012,28.018,23]nonacosane-6,9,29-triol

C45H67NO3S2 — CID 163165844

About 29-(3-benzylspiro[4.5]decan-9-yl)-3,22-dimethyl-25,26-dithia-18-azaheptacyclo[14.11.1.115,19.02,11.03,8.012,28.018,23]nonacosane-6,9,29-triol

29-(3-benzylspiro[4.5]decan-9-yl)-3,22-dimethyl-25,26-dithia-18-azaheptacyclo[14.11.1.115,19.02,11.03,8.012,28.018,23]nonacosane-6,9,29-triol (PubChem CID 163165844) has the molecular formula C45H67NO3S2 and a molecular weight of 734.17 g/mol. Its IUPAC name is 29-(3-benzylspiro[4.5]decan-9-yl)-3,22-dimethyl-25,26-dithia-18-azaheptacyclo[14.11.1.115,19.02,11.03,8.012,28.018,23]nonacosane-6,9,29-triol.

Molecular Properties

• Compound Name: 29-(3-benzylspiro[4.5]decan-9-yl)-3,22-dimethyl-25,26-dithia-18-azaheptacyclo[14.11.1.115,19.02,11.03,8.012,28.018,23]nonacosane-6,9,29-triol
• PubChem CID: 163165844
• Molecular Formula: C45H67NO3S2
• Molecular Weight: 734.17 g/mol
• Exact Mass: 733.46
• IUPAC Name: 29-(3-benzylspiro[4.5]decan-9-yl)-3,22-dimethyl-25,26-dithia-18-azaheptacyclo[14.11.1.115,19.02,11.03,8.012,28.018,23]nonacosane-6,9,29-triol
• SMILES: CC1CCC2N3CC4C5C(CCC4C2(O)C2CCCC4(CCC(Cc6ccccc6)C4)C2)C2CC(O)C4CC(O)CCC4(C)C2C5CSSCC13
• InChI: InChI=1S/C45H67NO3S2/c1-27-10-13-40-45(49,30-9-6-16-44(23-30)18-14-29(22-44)19-28-7-4-3-5-8-28)36-12-11-32-33-21-39(48)37-20-31(47)15-17-43(37,2)42(33)35-25-50-51-26-38(27)46(40)24-34(36)41(32)35/h3-5,7-8,27,29-42,47-49H,6,9-26H2,1-2H3
• InChIKey: SRGWDJXDRXNQGS-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 63.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.17
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 29-(3-benzylspiro[4.5]decan-9-yl)-3,22-dimethyl-25,26-dithia-18-azaheptacyclo[14.11.1.115,19.02,11.03,8.012,28.018,23]nonacosane-6,9,29-triol?

The IUPAC name of 29-(3-benzylspiro[4.5]decan-9-yl)-3,22-dimethyl-25,26-dithia-18-azaheptacyclo[14.11.1.115,19.02,11.03,8.012,28.018,23]nonacosane-6,9,29-triol (CID 163165844) is 29-(3-benzylspiro[4.5]decan-9-yl)-3,22-dimethyl-25,26-dithia-18-azaheptacyclo[14.11.1.115,19.02,11.03,8.012,28.018,23]nonacosane-6,9,29-triol.

What is the SMILES notation for 29-(3-benzylspiro[4.5]decan-9-yl)-3,22-dimethyl-25,26-dithia-18-azaheptacyclo[14.11.1.115,19.02,11.03,8.012,28.018,23]nonacosane-6,9,29-triol?

The canonical SMILES for 29-(3-benzylspiro[4.5]decan-9-yl)-3,22-dimethyl-25,26-dithia-18-azaheptacyclo[14.11.1.115,19.02,11.03,8.012,28.018,23]nonacosane-6,9,29-triol is CC1CCC2N3CC4C5C(CCC4C2(O)C2CCCC4(CCC(Cc6ccccc6)C4)C2)C2CC(O)C4CC(O)CCC4(C)C2C5CSSCC13.

What is the InChIKey of 29-(3-benzylspiro[4.5]decan-9-yl)-3,22-dimethyl-25,26-dithia-18-azaheptacyclo[14.11.1.115,19.02,11.03,8.012,28.018,23]nonacosane-6,9,29-triol?

The InChIKey is SRGWDJXDRXNQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H67NO3S2/c1-27-10-13-40-45(49,30-9-6-16-44(23-30)18-14-29(22-44)19-28-7-4-3-5-8-28)36-12-11-32-33-21-39(48)37-20-31(47)15-17-43(37,2)42(33)35-25-50-51-26-38(27)46(40)24-34(36)41(32)35/h3-5,7-8,27,29-42,47-49H,6,9-26H2,1-2H3.

What are the key properties of 29-(3-benzylspiro[4.5]decan-9-yl)-3,22-dimethyl-25,26-dithia-18-azaheptacyclo[14.11.1.115,19.02,11.03,8.012,28.018,23]nonacosane-6,9,29-triol?

29-(3-benzylspiro[4.5]decan-9-yl)-3,22-dimethyl-25,26-dithia-18-azaheptacyclo[14.11.1.115,19.02,11.03,8.012,28.018,23]nonacosane-6,9,29-triol has a molecular weight of 734.17 g/mol, XLogP of 8.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 29-(3-benzylspiro[4.5]decan-9-yl)-3,22-dimethyl-25,26-dithia-18-azaheptacyclo[14.11.1.115,19.02,11.03,8.012,28.018,23]nonacosane-6,9,29-triol is sourced from PubChem (CID 163165844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).