CID 134957062

C108H88O8 — CID 134957062

IUPAC—
SMILESCOC12C=CC(OC)(C=C1)c1ccc(cc1)-c1ccc3c(c1)C1c4ccc5cc4C3C3c4ccc(cc4C1c1ccc(cc13)-c1ccc(cc1)C1(OC)C=CC(OC)(C=C1)c1ccc(cc1)-c1ccc2cc1)-c1ccc(cc1)C1(OC)C=CC(OC)(C=C1)c1ccc(cc1)-c1ccc(cc1)C1(OC)C=CC(OC)(C=C1)c1ccc-5cc1
InChIInChI=1S/C108H88O8/c1-109-101-49-57-105(113-5,58-50-101)85-37-17-73(18-38-85)77-25-45-89-93(65-77)97-90-46-26-78-66-94(90)98(89)100-92-48-28-79(67-95(92)99(97)91-47-27-80(68-96(91)100)74-19-39-86(40-20-74)106(114-6)59-51-102(110-2,52-60-106)82-31-11-70(12-32-82)69-9-29-81(101)30-10-69)76-23-43-88(44-24-76)108(116-8)63-55-104(112-4,56-64-108)84-35-15-72(16-36-84)71-13-33-83(34-14-71)103(111-3)53-61-107(115-7,62-54-103)87-41-21-75(78)22-42-87/h9-68,97-100H,1-8H3
InChIKeyHXZJVJOQMMBLHL-UHFFFAOYSA-N
MW1513.88 g/mol
LogP23.22
Rot. Bonds8

About CID 134957062

CID 134957062 (PubChem CID 134957062) has the molecular formula C108H88O8 and a molecular weight of 1513.88 g/mol.

Molecular Properties

Compound NameCID 134957062
PubChem CID134957062
Molecular FormulaC108H88O8
Molecular Weight1513.88 g/mol
Exact Mass1512.65
IUPAC Name—
SMILESCOC12C=CC(OC)(C=C1)c1ccc(cc1)-c1ccc3c(c1)C1c4ccc5cc4C3C3c4ccc(cc4C1c1ccc(cc13)-c1ccc(cc1)C1(OC)C=CC(OC)(C=C1)c1ccc(cc1)-c1ccc2cc1)-c1ccc(cc1)C1(OC)C=CC(OC)(C=C1)c1ccc(cc1)-c1ccc(cc1)C1(OC)C=CC(OC)(C=C1)c1ccc-5cc1
InChIInChI=1S/C108H88O8/c1-109-101-49-57-105(113-5,58-50-101)85-37-17-73(18-38-85)77-25-45-89-93(65-77)97-90-46-26-78-66-94(90)98(89)100-92-48-28-79(67-95(92)99(97)91-47-27-80(68-96(91)100)74-19-39-86(40-20-74)106(114-6)59-51-102(110-2,52-60-106)82-31-11-70(12-32-82)69-9-29-81(101)30-10-69)76-23-43-88(44-24-76)108(116-8)63-55-104(112-4,56-64-108)84-35-15-72(16-36-84)71-13-33-83(34-14-71)103(111-3)53-61-107(115-7,62-54-103)87-41-21-75(78)22-42-87/h9-68,97-100H,1-8H3
InChIKeyHXZJVJOQMMBLHL-UHFFFAOYSA-N
XLogP23.22
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001513.88
LogP ≤ 523.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134957062?
The IUPAC name of CID 134957062 (CID 134957062) is not available.
What is the SMILES notation for CID 134957062?
The canonical SMILES for CID 134957062 is COC12C=CC(OC)(C=C1)c1ccc(cc1)-c1ccc3c(c1)C1c4ccc5cc4C3C3c4ccc(cc4C1c1ccc(cc13)-c1ccc(cc1)C1(OC)C=CC(OC)(C=C1)c1ccc(cc1)-c1ccc2cc1)-c1ccc(cc1)C1(OC)C=CC(OC)(C=C1)c1ccc(cc1)-c1ccc(cc1)C1(OC)C=CC(OC)(C=C1)c1ccc-5cc1.
What is the InChIKey of CID 134957062?
The InChIKey is HXZJVJOQMMBLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H88O8/c1-109-101-49-57-105(113-5,58-50-101)85-37-17-73(18-38-85)77-25-45-89-93(65-77)97-90-46-26-78-66-94(90)98(89)100-92-48-28-79(67-95(92)99(97)91-47-27-80(68-96(91)100)74-19-39-86(40-20-74)106(114-6)59-51-102(110-2,52-60-106)82-31-11-70(12-32-82)69-9-29-81(101)30-10-69)76-23-43-88(44-24-76)108(116-8)63-55-104(112-4,56-64-108)84-35-15-72(16-36-84)71-13-33-83(34-14-71)103(111-3)53-61-107(115-7,62-54-103)87-41-21-75(78)22-42-87/h9-68,97-100H,1-8H3.
What are the key properties of CID 134957062?
CID 134957062 has a molecular weight of 1513.88 g/mol, XLogP of 23.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134957062 is sourced from PubChem (CID 134957062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).