1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(1H-indol-2-ylmethyl)-1-propylurea

C41H56N4O7 — CID 4613291

About 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(1H-indol-2-ylmethyl)-1-propylurea

1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(1H-indol-2-ylmethyl)-1-propylurea (PubChem CID 4613291) has the molecular formula C41H56N4O7 and a molecular weight of 716.92 g/mol. Its IUPAC name is 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(1H-indol-2-ylmethyl)-1-propylurea.

Molecular Properties

• Compound Name: 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(1H-indol-2-ylmethyl)-1-propylurea
• PubChem CID: 4613291
• Molecular Formula: C41H56N4O7
• Molecular Weight: 716.92 g/mol
• Exact Mass: 716.41
• IUPAC Name: 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(1H-indol-2-ylmethyl)-1-propylurea
• SMILES: CCCN(C(=O)NCc1cc2ccccc2[nH]1)C1CC(=NOC(C)(C)C)C2=CC(CCCCO)C(CCCCO)C3c4cc(O)ccc4OC1(O)C23
• InChI: InChI=1S/C41H56N4O7/c1-5-18-45(39(49)42-25-28-21-27-13-6-7-15-33(27)43-28)36-24-34(44-52-40(2,3)4)31-22-26(12-8-10-19-46)30(14-9-11-20-47)37-32-23-29(48)16-17-35(32)51-41(36,50)38(31)37/h6-7,13,15-17,21-23,26,30,36-38,43,46-48,50H,5,8-12,14,18-20,24-25H2,1-4H3,(H,42,49)
• InChIKey: DLYXZGCYKYJAND-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 159.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.92
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(1H-indol-2-ylmethyl)-1-propylurea?

The IUPAC name of 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(1H-indol-2-ylmethyl)-1-propylurea (CID 4613291) is 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(1H-indol-2-ylmethyl)-1-propylurea.

What is the SMILES notation for 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(1H-indol-2-ylmethyl)-1-propylurea?

The canonical SMILES for 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(1H-indol-2-ylmethyl)-1-propylurea is CCCN(C(=O)NCc1cc2ccccc2[nH]1)C1CC(=NOC(C)(C)C)C2=CC(CCCCO)C(CCCCO)C3c4cc(O)ccc4OC1(O)C23.

What is the InChIKey of 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(1H-indol-2-ylmethyl)-1-propylurea?

The InChIKey is DLYXZGCYKYJAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N4O7/c1-5-18-45(39(49)42-25-28-21-27-13-6-7-15-33(27)43-28)36-24-34(44-52-40(2,3)4)31-22-26(12-8-10-19-46)30(14-9-11-20-47)37-32-23-29(48)16-17-35(32)51-41(36,50)38(31)37/h6-7,13,15-17,21-23,26,30,36-38,43,46-48,50H,5,8-12,14,18-20,24-25H2,1-4H3,(H,42,49).

What are the key properties of 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(1H-indol-2-ylmethyl)-1-propylurea?

1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(1H-indol-2-ylmethyl)-1-propylurea has a molecular weight of 716.92 g/mol, XLogP of 6.72, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(1H-indol-2-ylmethyl)-1-propylurea is sourced from PubChem (CID 4613291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).