[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] N-(3-imidazol-1-ylpropyl)carbamate

C39H63N3O8 — CID 11227822

About [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] N-(3-imidazol-1-ylpropyl)carbamate

[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] N-(3-imidazol-1-ylpropyl)carbamate (PubChem CID 11227822) has the molecular formula C39H63N3O8 and a molecular weight of 701.95 g/mol. Its IUPAC name is [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] N-(3-imidazol-1-ylpropyl)carbamate.

Molecular Properties

• Compound Name: [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] N-(3-imidazol-1-ylpropyl)carbamate
• PubChem CID: 11227822
• Molecular Formula: C39H63N3O8
• Molecular Weight: 701.95 g/mol
• Exact Mass: 701.46
• IUPAC Name: [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] N-(3-imidazol-1-ylpropyl)carbamate
• SMILES: C=C/C=C\[C@H](C)[C@H](OC(=O)NCCCn1ccnc1)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C
• InChI: InChI=1S/C39H63N3O8/c1-10-11-13-26(4)37(50-39(48)41-16-12-18-42-19-17-40-23-42)30(8)35(45)28(6)21-24(2)20-27(5)34(44)25(3)14-15-32(43)22-33-29(7)36(46)31(9)38(47)49-33/h10-11,13-15,17,19-20,23,25-37,43-46H,1,12,16,18,21-22H2,2-9H3,(H,41,48)/b13-11-,15-14-,24-20-/t25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-/m0/s1
• InChIKey: GHBIWEBSDHZUAI-BJKSEIHRSA-N
• XLogP: 5.21
• TPSA: 163.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.95
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] N-(3-imidazol-1-ylpropyl)carbamate?

The IUPAC name of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] N-(3-imidazol-1-ylpropyl)carbamate (CID 11227822) is [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] N-(3-imidazol-1-ylpropyl)carbamate.

What is the SMILES notation for [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] N-(3-imidazol-1-ylpropyl)carbamate?

The canonical SMILES for [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] N-(3-imidazol-1-ylpropyl)carbamate is C=C/C=C\[C@H](C)[C@H](OC(=O)NCCCn1ccnc1)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C.

What is the InChIKey of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] N-(3-imidazol-1-ylpropyl)carbamate?

The InChIKey is GHBIWEBSDHZUAI-BJKSEIHRSA-N. The full InChI is InChI=1S/C39H63N3O8/c1-10-11-13-26(4)37(50-39(48)41-16-12-18-42-19-17-40-23-42)30(8)35(45)28(6)21-24(2)20-27(5)34(44)25(3)14-15-32(43)22-33-29(7)36(46)31(9)38(47)49-33/h10-11,13-15,17,19-20,23,25-37,43-46H,1,12,16,18,21-22H2,2-9H3,(H,41,48)/b13-11-,15-14-,24-20-/t25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-/m0/s1.

What are the key properties of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] N-(3-imidazol-1-ylpropyl)carbamate?

[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] N-(3-imidazol-1-ylpropyl)carbamate has a molecular weight of 701.95 g/mol, XLogP of 5.21, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] N-(3-imidazol-1-ylpropyl)carbamate is sourced from PubChem (CID 11227822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).