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-methylurea

C39H52N4O7 — CID 3254493

IUPAC1-[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-methylurea
SMILESCN(C(=O)NCc1cc2ccccc2[nH]1)C1CC(=NOC(C)(C)C)C2=CC(CCCCO)C(CCCCO)C3c4cc(O)ccc4OC1(O)C23
InChIInChI=1S/C39H52N4O7/c1-38(2,3)50-42-32-22-34(43(4)37(47)40-23-26-19-25-12-5-6-14-31(25)41-26)39(48)36-29(32)20-24(11-7-9-17-44)28(13-8-10-18-45)35(36)30-21-27(46)15-16-33(30)49-39/h5-6,12,14-16,19-21,24,28,34-36,41,44-46,48H,7-11,13,17-18,22-23H2,1-4H3,(H,40,47)
InChIKeyPRPSFYYMNKFDPR-UHFFFAOYSA-N
MW688.87 g/mol
LogP5.94
Rot. Bonds12

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-methylurea

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-methylurea (PubChem CID 3254493) has the molecular formula C39H52N4O7 and a molecular weight of 688.87 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-methylurea.

Molecular Properties

Compound Name1-[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-methylurea
PubChem CID3254493
Molecular FormulaC39H52N4O7
Molecular Weight688.87 g/mol
Exact Mass688.38
IUPAC Name1-[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-methylurea
SMILESCN(C(=O)NCc1cc2ccccc2[nH]1)C1CC(=NOC(C)(C)C)C2=CC(CCCCO)C(CCCCO)C3c4cc(O)ccc4OC1(O)C23
InChIInChI=1S/C39H52N4O7/c1-38(2,3)50-42-32-22-34(43(4)37(47)40-23-26-19-25-12-5-6-14-31(25)41-26)39(48)36-29(32)20-24(11-7-9-17-44)28(13-8-10-18-45)35(36)30-21-27(46)15-16-33(30)49-39/h5-6,12,14-16,19-21,24,28,34-36,41,44-46,48H,7-11,13,17-18,22-23H2,1-4H3,(H,40,47)
InChIKeyPRPSFYYMNKFDPR-UHFFFAOYSA-N
XLogP5.94
TPSA159.87 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 55.94
H-Bond Donors ≤ 56
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-[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-methylurea?
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-methylurea (CID 3254493) 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-methylurea.
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-methylurea?
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-methylurea is CN(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-methylurea?
The InChIKey is PRPSFYYMNKFDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N4O7/c1-38(2,3)50-42-32-22-34(43(4)37(47)40-23-26-19-25-12-5-6-14-31(25)41-26)39(48)36-29(32)20-24(11-7-9-17-44)28(13-8-10-18-45)35(36)30-21-27(46)15-16-33(30)49-39/h5-6,12,14-16,19-21,24,28,34-36,41,44-46,48H,7-11,13,17-18,22-23H2,1-4H3,(H,40,47).
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-methylurea?
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-methylurea has a molecular weight of 688.87 g/mol, XLogP of 5.94, 12 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-methylurea is sourced from PubChem (CID 3254493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).