13-heptadecyl-9,16-bis(1-hydroxyethyl)-3-methyl-22-(2-methylpropyl)-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone

C52H93N7O11 — CID 635037

About 13-heptadecyl-9,16-bis(1-hydroxyethyl)-3-methyl-22-(2-methylpropyl)-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone

13-heptadecyl-9,16-bis(1-hydroxyethyl)-3-methyl-22-(2-methylpropyl)-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone (PubChem CID 635037) has the molecular formula C52H93N7O11 and a molecular weight of 992.35 g/mol. Its IUPAC name is 13-heptadecyl-9,16-bis(1-hydroxyethyl)-3-methyl-22-(2-methylpropyl)-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone.

Molecular Properties

• Compound Name: 13-heptadecyl-9,16-bis(1-hydroxyethyl)-3-methyl-22-(2-methylpropyl)-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone
• PubChem CID: 635037
• Molecular Formula: C52H93N7O11
• Molecular Weight: 992.35 g/mol
• Exact Mass: 991.69
• IUPAC Name: 13-heptadecyl-9,16-bis(1-hydroxyethyl)-3-methyl-22-(2-methylpropyl)-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone
• SMILES: CCCCCCCCCCCCCCCCCC1CC(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O1
• InChI: InChI=1S/C52H93N7O11/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-38-31-41(62)55-44(36(9)60)50(67)57-42(33(4)5)48(65)53-35(8)51(68)59-29-26-28-40(59)47(64)54-39(30-32(2)3)46(63)56-43(34(6)7)49(66)58-45(37(10)61)52(69)70-38/h32-40,42-45,60-61H,11-31H2,1-10H3,(H,53,65)(H,54,64)(H,55,62)(H,56,63)(H,57,67)(H,58,66)
• InChIKey: OQJHFPCMZMMKQJ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 261.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.35
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-heptadecyl-9,16-bis(1-hydroxyethyl)-3-methyl-22-(2-methylpropyl)-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone?

The IUPAC name of 13-heptadecyl-9,16-bis(1-hydroxyethyl)-3-methyl-22-(2-methylpropyl)-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone (CID 635037) is 13-heptadecyl-9,16-bis(1-hydroxyethyl)-3-methyl-22-(2-methylpropyl)-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone.

What is the SMILES notation for 13-heptadecyl-9,16-bis(1-hydroxyethyl)-3-methyl-22-(2-methylpropyl)-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone?

The canonical SMILES for 13-heptadecyl-9,16-bis(1-hydroxyethyl)-3-methyl-22-(2-methylpropyl)-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone is CCCCCCCCCCCCCCCCCC1CC(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O1.

What is the InChIKey of 13-heptadecyl-9,16-bis(1-hydroxyethyl)-3-methyl-22-(2-methylpropyl)-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone?

The InChIKey is OQJHFPCMZMMKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H93N7O11/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-38-31-41(62)55-44(36(9)60)50(67)57-42(33(4)5)48(65)53-35(8)51(68)59-29-26-28-40(59)47(64)54-39(30-32(2)3)46(63)56-43(34(6)7)49(66)58-45(37(10)61)52(69)70-38/h32-40,42-45,60-61H,11-31H2,1-10H3,(H,53,65)(H,54,64)(H,55,62)(H,56,63)(H,57,67)(H,58,66).

What are the key properties of 13-heptadecyl-9,16-bis(1-hydroxyethyl)-3-methyl-22-(2-methylpropyl)-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone?

13-heptadecyl-9,16-bis(1-hydroxyethyl)-3-methyl-22-(2-methylpropyl)-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone has a molecular weight of 992.35 g/mol, XLogP of 4.60, 22 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 13-heptadecyl-9,16-bis(1-hydroxyethyl)-3-methyl-22-(2-methylpropyl)-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone is sourced from PubChem (CID 635037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).