CID 16658668

C91H31BrO8 — CID 16658668

IUPAC—
SMILESO=C(CCCOC(=O)C1(C(=O)OCCCBr)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C713)OCc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C91H31BrO8/c92-14-8-16-97-88(95)91(87(94)96-15-7-13-28(93)100-22-25-17-26(98-20-23-9-3-1-4-10-23)19-27(18-25)99-21-24-11-5-2-6-12-24)89-83-75-67-57-47-39-31-29-30-33-37-35(31)43-51-45(37)55-49-41(33)42-34(30)38-36-32(29)40(39)48-54-44(36)52-46(38)56-50(42)60-59(49)69-63(55)73-65(51)71(61(67)53(43)47)79(83)81(73)85-77(69)78-70(60)64(56)74-66(52)72-62(54)68(58(48)57)76(75)84(89)80(72)82(74)86(78)90(85,89)91/h1-6,9-12,17-19H,7-8,13-16,20-22H2
InChIKeyJXEKAMDYURFBHP-UHFFFAOYSA-N
MW1332.14 g/mol
LogP21.85
Rot. Bonds17

About CID 16658668

CID 16658668 (PubChem CID 16658668) has the molecular formula C91H31BrO8 and a molecular weight of 1332.14 g/mol.

Molecular Properties

Compound NameCID 16658668
PubChem CID16658668
Molecular FormulaC91H31BrO8
Molecular Weight1332.14 g/mol
Exact Mass1330.12
IUPAC Name—
SMILESO=C(CCCOC(=O)C1(C(=O)OCCCBr)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C713)OCc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C91H31BrO8/c92-14-8-16-97-88(95)91(87(94)96-15-7-13-28(93)100-22-25-17-26(98-20-23-9-3-1-4-10-23)19-27(18-25)99-21-24-11-5-2-6-12-24)89-83-75-67-57-47-39-31-29-30-33-37-35(31)43-51-45(37)55-49-41(33)42-34(30)38-36-32(29)40(39)48-54-44(36)52-46(38)56-50(42)60-59(49)69-63(55)73-65(51)71(61(67)53(43)47)79(83)81(73)85-77(69)78-70(60)64(56)74-66(52)72-62(54)68(58(48)57)76(75)84(89)80(72)82(74)86(78)90(85,89)91/h1-6,9-12,17-19H,7-8,13-16,20-22H2
InChIKeyJXEKAMDYURFBHP-UHFFFAOYSA-N
XLogP21.85
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001332.14
LogP ≤ 521.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 16658668?
The IUPAC name of CID 16658668 (CID 16658668) is not available.
What is the SMILES notation for CID 16658668?
The canonical SMILES for CID 16658668 is O=C(CCCOC(=O)C1(C(=O)OCCCBr)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C713)OCc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.
What is the InChIKey of CID 16658668?
The InChIKey is JXEKAMDYURFBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H31BrO8/c92-14-8-16-97-88(95)91(87(94)96-15-7-13-28(93)100-22-25-17-26(98-20-23-9-3-1-4-10-23)19-27(18-25)99-21-24-11-5-2-6-12-24)89-83-75-67-57-47-39-31-29-30-33-37-35(31)43-51-45(37)55-49-41(33)42-34(30)38-36-32(29)40(39)48-54-44(36)52-46(38)56-50(42)60-59(49)69-63(55)73-65(51)71(61(67)53(43)47)79(83)81(73)85-77(69)78-70(60)64(56)74-66(52)72-62(54)68(58(48)57)76(75)84(89)80(72)82(74)86(78)90(85,89)91/h1-6,9-12,17-19H,7-8,13-16,20-22H2.
What are the key properties of CID 16658668?
CID 16658668 has a molecular weight of 1332.14 g/mol, XLogP of 21.85, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16658668 is sourced from PubChem (CID 16658668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).