CID 101019478

C102H82O36 — CID 101019478

IUPAC—
SMILESCC1c2cc3c4c(O)c2OCOc2c1cc1c5c2OCc2cc(c(C(=O)O)cc2C(=O)O)COc2c6c7cc8c2OCOc2c(cc9c%10c2OCc2cc(c(C(=O)O)cc2C(=O)O)COc2c(c(cc%11c2OCOc2c(cc(c(c2OCc2cc(c(C(=O)O)cc2C(=O)O)COc2c%12c(cc(c2OCO%10)C9C)C(C)c2cc(c(c(O)c2OCO%12)OCO6)C7C)OCO4)C3C)C%11C)C1C)OCO5)C8C
InChIInChI=1S/C102H82O36/c1-37-51-12-52-38(2)56-15-60-42(6)64-18-63-41(5)59-14-55(37)79-91-83(59)131-33-135-87(63)95-88(64)136-34-132-84(60)92(80(56)128-30-124-76(52)73(103)75(51)123-29-127-79)118-25-47-10-48(70(100(111)112)21-69(47)99(109)110)26-120-94-82-58-17-62-44(8)66-19-65-43(7)61-16-57-39(3)53-13-54(40(58)4)78(126-32-130-82)74(104)77(53)125-31-129-81(57)93(119-24-46-9-45(23-117-91)67(97(105)106)20-68(46)98(107)108)85(61)133-35-137-89(65)96(90(66)138-36-134-86(62)94)122-28-50-11-49(27-121-95)71(101(113)114)22-72(50)102(115)116/h9-22,37-44,103-104H,23-36H2,1-8H3,(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)
InChIKeyASFLDFSQJUBTHF-UHFFFAOYSA-N
MW1883.74 g/mol
LogP17.06
Rot. Bonds6

About CID 101019478

CID 101019478 (PubChem CID 101019478) has the molecular formula C102H82O36 and a molecular weight of 1883.74 g/mol.

Molecular Properties

Compound NameCID 101019478
PubChem CID101019478
Molecular FormulaC102H82O36
Molecular Weight1883.74 g/mol
Exact Mass1882.46
IUPAC Name—
SMILESCC1c2cc3c4c(O)c2OCOc2c1cc1c5c2OCc2cc(c(C(=O)O)cc2C(=O)O)COc2c6c7cc8c2OCOc2c(cc9c%10c2OCc2cc(c(C(=O)O)cc2C(=O)O)COc2c(c(cc%11c2OCOc2c(cc(c(c2OCc2cc(c(C(=O)O)cc2C(=O)O)COc2c%12c(cc(c2OCO%10)C9C)C(C)c2cc(c(c(O)c2OCO%12)OCO6)C7C)OCO4)C3C)C%11C)C1C)OCO5)C8C
InChIInChI=1S/C102H82O36/c1-37-51-12-52-38(2)56-15-60-42(6)64-18-63-41(5)59-14-55(37)79-91-83(59)131-33-135-87(63)95-88(64)136-34-132-84(60)92(80(56)128-30-124-76(52)73(103)75(51)123-29-127-79)118-25-47-10-48(70(100(111)112)21-69(47)99(109)110)26-120-94-82-58-17-62-44(8)66-19-65-43(7)61-16-57-39(3)53-13-54(40(58)4)78(126-32-130-82)74(104)77(53)125-31-129-81(57)93(119-24-46-9-45(23-117-91)67(97(105)106)20-68(46)98(107)108)85(61)133-35-137-89(65)96(90(66)138-36-134-86(62)94)122-28-50-11-49(27-121-95)71(101(113)114)22-72(50)102(115)116/h9-22,37-44,103-104H,23-36H2,1-8H3,(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)
InChIKeyASFLDFSQJUBTHF-UHFFFAOYSA-N
XLogP17.06
TPSA467.32 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds6
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001883.74
LogP ≤ 517.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

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Frequently Asked Questions

What is the IUPAC name of CID 101019478?
The IUPAC name of CID 101019478 (CID 101019478) is not available.
What is the SMILES notation for CID 101019478?
The canonical SMILES for CID 101019478 is CC1c2cc3c4c(O)c2OCOc2c1cc1c5c2OCc2cc(c(C(=O)O)cc2C(=O)O)COc2c6c7cc8c2OCOc2c(cc9c%10c2OCc2cc(c(C(=O)O)cc2C(=O)O)COc2c(c(cc%11c2OCOc2c(cc(c(c2OCc2cc(c(C(=O)O)cc2C(=O)O)COc2c%12c(cc(c2OCO%10)C9C)C(C)c2cc(c(c(O)c2OCO%12)OCO6)C7C)OCO4)C3C)C%11C)C1C)OCO5)C8C.
What is the InChIKey of CID 101019478?
The InChIKey is ASFLDFSQJUBTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H82O36/c1-37-51-12-52-38(2)56-15-60-42(6)64-18-63-41(5)59-14-55(37)79-91-83(59)131-33-135-87(63)95-88(64)136-34-132-84(60)92(80(56)128-30-124-76(52)73(103)75(51)123-29-127-79)118-25-47-10-48(70(100(111)112)21-69(47)99(109)110)26-120-94-82-58-17-62-44(8)66-19-65-43(7)61-16-57-39(3)53-13-54(40(58)4)78(126-32-130-82)74(104)77(53)125-31-129-81(57)93(119-24-46-9-45(23-117-91)67(97(105)106)20-68(46)98(107)108)85(61)133-35-137-89(65)96(90(66)138-36-134-86(62)94)122-28-50-11-49(27-121-95)71(101(113)114)22-72(50)102(115)116/h9-22,37-44,103-104H,23-36H2,1-8H3,(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116).
What are the key properties of CID 101019478?
CID 101019478 has a molecular weight of 1883.74 g/mol, XLogP of 17.06, 6 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101019478 is sourced from PubChem (CID 101019478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).