1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1,3-dipropylurea

C36H55N3O8 — CID 6627094

About 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1,3-dipropylurea

1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1,3-dipropylurea (PubChem CID 6627094) has the molecular formula C36H55N3O8 and a molecular weight of 657.85 g/mol. Its IUPAC name is 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1,3-dipropylurea.

Molecular Properties

• Compound Name: 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1,3-dipropylurea
• PubChem CID: 6627094
• Molecular Formula: C36H55N3O8
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.40
• IUPAC Name: 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1,3-dipropylurea
• SMILES: CCCNC(=O)N(CCC)[C@H]1CC(=NOC2CCCCO2)C2=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]3c4cc(O)ccc4O[C@@]1(O)[C@H]23
• InChI: InChI=1S/C36H55N3O8/c1-3-16-37-35(43)39(17-4-2)31-23-29(38-47-32-13-7-10-20-45-32)27-21-24(11-5-8-18-40)26(12-6-9-19-41)33-28-22-25(42)14-15-30(28)46-36(31,44)34(27)33/h14-15,21-22,24,26,31-34,40-42,44H,3-13,16-20,23H2,1-2H3,(H,37,43)/t24-,26+,31-,32?,33+,34+,36+/m0/s1
• InChIKey: RZGYTVRZIOPYQW-RHWQNDEVSA-N
• XLogP: 5.17
• TPSA: 153.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1,3-dipropylurea?

The IUPAC name of 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1,3-dipropylurea (CID 6627094) is 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1,3-dipropylurea.

What is the SMILES notation for 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1,3-dipropylurea?

The canonical SMILES for 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1,3-dipropylurea is CCCNC(=O)N(CCC)[C@H]1CC(=NOC2CCCCO2)C2=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]3c4cc(O)ccc4O[C@@]1(O)[C@H]23.

What is the InChIKey of 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1,3-dipropylurea?

The InChIKey is RZGYTVRZIOPYQW-RHWQNDEVSA-N. The full InChI is InChI=1S/C36H55N3O8/c1-3-16-37-35(43)39(17-4-2)31-23-29(38-47-32-13-7-10-20-45-32)27-21-24(11-5-8-18-40)26(12-6-9-19-41)33-28-22-25(42)14-15-30(28)46-36(31,44)34(27)33/h14-15,21-22,24,26,31-34,40-42,44H,3-13,16-20,23H2,1-2H3,(H,37,43)/t24-,26+,31-,32?,33+,34+,36+/m0/s1.

What are the key properties of 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1,3-dipropylurea?

1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1,3-dipropylurea has a molecular weight of 657.85 g/mol, XLogP of 5.17, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1,3-dipropylurea is sourced from PubChem (CID 6627094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).