[(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-[2-[(4-azidobenzoyl)amino]ethyl]carbamate

C42H63N5O9 — CID 54577245

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-[2-[(4-azidobenzoyl)amino]ethyl]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-[2-[(4-azidobenzoyl)amino]ethyl]carbamate (PubChem CID 54577245) has the molecular formula C42H63N5O9 and a molecular weight of 781.99 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-[2-[(4-azidobenzoyl)amino]ethyl]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-[2-[(4-azidobenzoyl)amino]ethyl]carbamate
• PubChem CID: 54577245
• Molecular Formula: C42H63N5O9
• Molecular Weight: 781.99 g/mol
• Exact Mass: 781.46
• 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-[2-[(4-azidobenzoyl)amino]ethyl]carbamate
• SMILES: C=C/C=C\[C@H](C)[C@H](OC(=O)NCCNC(=O)c1ccc(N=[N+]=[N-])cc1)[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/C42H63N5O9/c1-10-11-12-26(4)39(56-42(54)45-20-19-44-40(52)32-14-16-33(17-15-32)46-47-43)30(8)37(50)28(6)22-24(2)21-27(5)36(49)25(3)13-18-34(48)23-35-29(7)38(51)31(9)41(53)55-35/h10-18,21,25-31,34-39,48-51H,1,19-20,22-23H2,2-9H3,(H,44,52)(H,45,54)/b12-11-,18-13-,24-21-/t25-,26-,27-,28-,29-,30-,31+,34+,35-,36-,37+,38-,39-/m0/s1
• InChIKey: LYJJBWSHADUNEZ-XWVTUSEJSA-N
• XLogP: 6.30
• TPSA: 223.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.99
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[2-[(4-azidobenzoyl)amino]ethyl]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-[2-[(4-azidobenzoyl)amino]ethyl]carbamate (CID 54577245) 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-[2-[(4-azidobenzoyl)amino]ethyl]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-[2-[(4-azidobenzoyl)amino]ethyl]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-[2-[(4-azidobenzoyl)amino]ethyl]carbamate is C=C/C=C\[C@H](C)[C@H](OC(=O)NCCNC(=O)c1ccc(N=[N+]=[N-])cc1)[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-[2-[(4-azidobenzoyl)amino]ethyl]carbamate?

The InChIKey is LYJJBWSHADUNEZ-XWVTUSEJSA-N. The full InChI is InChI=1S/C42H63N5O9/c1-10-11-12-26(4)39(56-42(54)45-20-19-44-40(52)32-14-16-33(17-15-32)46-47-43)30(8)37(50)28(6)22-24(2)21-27(5)36(49)25(3)13-18-34(48)23-35-29(7)38(51)31(9)41(53)55-35/h10-18,21,25-31,34-39,48-51H,1,19-20,22-23H2,2-9H3,(H,44,52)(H,45,54)/b12-11-,18-13-,24-21-/t25-,26-,27-,28-,29-,30-,31+,34+,35-,36-,37+,38-,39-/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-[2-[(4-azidobenzoyl)amino]ethyl]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-[2-[(4-azidobenzoyl)amino]ethyl]carbamate has a molecular weight of 781.99 g/mol, XLogP of 6.30, 21 rotatable bonds, 6 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-[2-[(4-azidobenzoyl)amino]ethyl]carbamate is sourced from PubChem (CID 54577245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).