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

C31H47N3O7 — CID 3997868

IUPAC1-[12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea
SMILESCCCNC(=O)N(C)C1CC(=NOCC)C2=CC(CCCCO)C(CCCCO)C3c4cc(O)ccc4OC1(O)C23
InChIInChI=1S/C31H47N3O7/c1-4-14-32-30(38)34(3)27-19-25(33-40-5-2)23-17-20(10-6-8-15-35)22(11-7-9-16-36)28-24-18-21(37)12-13-26(24)41-31(27,39)29(23)28/h12-13,17-18,20,22,27-29,35-37,39H,4-11,14-16,19H2,1-3H3,(H,32,38)
InChIKeyZWCBYSSPUWOOPO-UHFFFAOYSA-N
MW573.73 g/mol
LogP3.89
Rot. Bonds13

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

1-[12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea (PubChem CID 3997868) has the molecular formula C31H47N3O7 and a molecular weight of 573.73 g/mol. Its IUPAC name is 1-[12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea.

Molecular Properties

Compound Name1-[12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea
PubChem CID3997868
Molecular FormulaC31H47N3O7
Molecular Weight573.73 g/mol
Exact Mass573.34
IUPAC Name1-[12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea
SMILESCCCNC(=O)N(C)C1CC(=NOCC)C2=CC(CCCCO)C(CCCCO)C3c4cc(O)ccc4OC1(O)C23
InChIInChI=1S/C31H47N3O7/c1-4-14-32-30(38)34(3)27-19-25(33-40-5-2)23-17-20(10-6-8-15-35)22(11-7-9-16-36)28-24-18-21(37)12-13-26(24)41-31(27,39)29(23)28/h12-13,17-18,20,22,27-29,35-37,39H,4-11,14-16,19H2,1-3H3,(H,32,38)
InChIKeyZWCBYSSPUWOOPO-UHFFFAOYSA-N
XLogP3.89
TPSA144.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.73
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea?
The IUPAC name of 1-[12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea (CID 3997868) is 1-[12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea.
What is the SMILES notation for 1-[12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea?
The canonical SMILES for 1-[12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea is CCCNC(=O)N(C)C1CC(=NOCC)C2=CC(CCCCO)C(CCCCO)C3c4cc(O)ccc4OC1(O)C23.
What is the InChIKey of 1-[12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea?
The InChIKey is ZWCBYSSPUWOOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O7/c1-4-14-32-30(38)34(3)27-19-25(33-40-5-2)23-17-20(10-6-8-15-35)22(11-7-9-16-36)28-24-18-21(37)12-13-26(24)41-31(27,39)29(23)28/h12-13,17-18,20,22,27-29,35-37,39H,4-11,14-16,19H2,1-3H3,(H,32,38).
What are the key properties of 1-[12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea?
1-[12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea has a molecular weight of 573.73 g/mol, XLogP of 3.89, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea is sourced from PubChem (CID 3997868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).