CID 132517604

C131H112O22 — CID 132517604

IUPAC—
SMILESc1ccc(CCC2c3cc4c5cc3OCOc3c2cc2c6c3OCOc3c7c8cc9c3OCOc3c(cc%10c%11c3OCOc3c(c(cc%12c3OCOc3c(cc(c(c3OCOc3c%13c(cc(c3OCO%11)C%10CCc3ccccc3)C(CCc3ccccc3)c3cc(c(cc3OCO%13)OCO7)C8CCc3ccccc3)OCO5)C4CCc3ccccc3)C%12CCc3ccccc3)C2CCc2ccccc2)OCO6)C9CCc2ccccc2)cc1
InChIInChI=1S/C131H112O22/c1-9-25-78(26-10-1)41-49-86-94-57-95-87(50-42-79-27-11-2-12-28-79)99-60-103-91(54-46-83-35-19-6-20-36-83)107-63-106-90(53-45-82-33-17-5-18-34-82)102-59-98(86)114-126-118(102)140-71-144-122(106)130-123(107)145-72-141-119(103)127(115(99)137-68-133-111(95)65-110(94)132-67-136-114)150-76-151-129-117-101-62-105-93(56-48-85-39-23-8-24-40-85)109-64-108-92(55-47-84-37-21-7-22-38-84)104-61-100-88(51-43-80-29-13-3-14-30-80)96-58-97(89(101)52-44-81-31-15-4-16-32-81)113(135-70-139-117)66-112(96)134-69-138-116(100)128(149-75-148-126)120(104)142-73-146-124(108)131(153-77-152-130)125(109)147-74-143-121(105)129/h1-40,57-66,86-93H,41-56,67-77H2
InChIKeyARFBYANGAGPQRA-UHFFFAOYSA-N
MW2038.31 g/mol
LogP27.13
Rot. Bonds24

About CID 132517604

CID 132517604 (PubChem CID 132517604) has the molecular formula C131H112O22 and a molecular weight of 2038.31 g/mol.

Molecular Properties

Compound NameCID 132517604
PubChem CID132517604
Molecular FormulaC131H112O22
Molecular Weight2038.31 g/mol
Exact Mass2036.76
IUPAC Name—
SMILESc1ccc(CCC2c3cc4c5cc3OCOc3c2cc2c6c3OCOc3c7c8cc9c3OCOc3c(cc%10c%11c3OCOc3c(c(cc%12c3OCOc3c(cc(c(c3OCOc3c%13c(cc(c3OCO%11)C%10CCc3ccccc3)C(CCc3ccccc3)c3cc(c(cc3OCO%13)OCO7)C8CCc3ccccc3)OCO5)C4CCc3ccccc3)C%12CCc3ccccc3)C2CCc2ccccc2)OCO6)C9CCc2ccccc2)cc1
InChIInChI=1S/C131H112O22/c1-9-25-78(26-10-1)41-49-86-94-57-95-87(50-42-79-27-11-2-12-28-79)99-60-103-91(54-46-83-35-19-6-20-36-83)107-63-106-90(53-45-82-33-17-5-18-34-82)102-59-98(86)114-126-118(102)140-71-144-122(106)130-123(107)145-72-141-119(103)127(115(99)137-68-133-111(95)65-110(94)132-67-136-114)150-76-151-129-117-101-62-105-93(56-48-85-39-23-8-24-40-85)109-64-108-92(55-47-84-37-21-7-22-38-84)104-61-100-88(51-43-80-29-13-3-14-30-80)96-58-97(89(101)52-44-81-31-15-4-16-32-81)113(135-70-139-117)66-112(96)134-69-138-116(100)128(149-75-148-126)120(104)142-73-146-124(108)131(153-77-152-130)125(109)147-74-143-121(105)129/h1-40,57-66,86-93H,41-56,67-77H2
InChIKeyARFBYANGAGPQRA-UHFFFAOYSA-N
XLogP27.13
TPSA203.06 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002038.31
LogP ≤ 527.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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Related Compounds

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CID 72703240
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CID 101893663
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CID 134141861
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Frequently Asked Questions

What is the IUPAC name of CID 132517604?
The IUPAC name of CID 132517604 (CID 132517604) is not available.
What is the SMILES notation for CID 132517604?
The canonical SMILES for CID 132517604 is c1ccc(CCC2c3cc4c5cc3OCOc3c2cc2c6c3OCOc3c7c8cc9c3OCOc3c(cc%10c%11c3OCOc3c(c(cc%12c3OCOc3c(cc(c(c3OCOc3c%13c(cc(c3OCO%11)C%10CCc3ccccc3)C(CCc3ccccc3)c3cc(c(cc3OCO%13)OCO7)C8CCc3ccccc3)OCO5)C4CCc3ccccc3)C%12CCc3ccccc3)C2CCc2ccccc2)OCO6)C9CCc2ccccc2)cc1.
What is the InChIKey of CID 132517604?
The InChIKey is ARFBYANGAGPQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C131H112O22/c1-9-25-78(26-10-1)41-49-86-94-57-95-87(50-42-79-27-11-2-12-28-79)99-60-103-91(54-46-83-35-19-6-20-36-83)107-63-106-90(53-45-82-33-17-5-18-34-82)102-59-98(86)114-126-118(102)140-71-144-122(106)130-123(107)145-72-141-119(103)127(115(99)137-68-133-111(95)65-110(94)132-67-136-114)150-76-151-129-117-101-62-105-93(56-48-85-39-23-8-24-40-85)109-64-108-92(55-47-84-37-21-7-22-38-84)104-61-100-88(51-43-80-29-13-3-14-30-80)96-58-97(89(101)52-44-81-31-15-4-16-32-81)113(135-70-139-117)66-112(96)134-69-138-116(100)128(149-75-148-126)120(104)142-73-146-124(108)131(153-77-152-130)125(109)147-74-143-121(105)129/h1-40,57-66,86-93H,41-56,67-77H2.
What are the key properties of CID 132517604?
CID 132517604 has a molecular weight of 2038.31 g/mol, XLogP of 27.13, 24 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 132517604 is sourced from PubChem (CID 132517604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).