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 Name | CID 132517604 |
|---|
| PubChem CID | 132517604 |
|---|
| Molecular Formula | C131H112O22 |
|---|
| Molecular Weight | 2038.31 g/mol |
|---|
| Exact Mass | 2036.76 |
|---|
| IUPAC Name | — |
|---|
| SMILES | 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 |
|---|
| InChI | 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 |
|---|
| InChIKey | ARFBYANGAGPQRA-UHFFFAOYSA-N |
|---|
| XLogP | 27.13 |
|---|
| TPSA | 203.06 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 22 |
|---|
| Rotatable Bonds | 24 |
|---|
| Heavy Atoms | 153 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2038.31 |
| LogP ≤ 5 | 27.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
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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).