CID 163111938

C62H90O19 — CID 163111938

IUPAC—
SMILESC=C1CC2CCC34CC5OC6C(O3)C3OC(CCC3CC6(O)C5O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC2OC4(CC2OC1C3C)CC1OC2(CC(C)C3OC(C(O)CCC(O)CO)CC3O2)CC(C)C1O4
InChIInChI=1S/C62H90O19/c1-28-15-36-10-12-40-29(2)16-38(68-40)13-14-59-26-49-57(81-59)62(67)23-34-7-9-37(70-55(34)56(80-59)58(62)74-49)17-50(66)75-54-33(6)53-45(71-44(54)18-41(69-36)32(28)5)20-43-47(73-53)24-61(76-43)25-48-52(79-61)31(4)22-60(78-48)21-30(3)51-46(77-60)19-42(72-51)39(65)11-8-35(64)27-63/h28,30-31,33-49,51-58,63-65,67H,2,5,7-27H2,1,3-4,6H3
InChIKeyOLPYTBZCSFDVNA-UHFFFAOYSA-N
MW1139.38 g/mol
LogP5.30
Rot. Bonds5

About CID 163111938

CID 163111938 (PubChem CID 163111938) has the molecular formula C62H90O19 and a molecular weight of 1139.38 g/mol.

Molecular Properties

Compound NameCID 163111938
PubChem CID163111938
Molecular FormulaC62H90O19
Molecular Weight1139.38 g/mol
Exact Mass1138.61
IUPAC Name—
SMILESC=C1CC2CCC34CC5OC6C(O3)C3OC(CCC3CC6(O)C5O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC2OC4(CC2OC1C3C)CC1OC2(CC(C)C3OC(C(O)CCC(O)CO)CC3O2)CC(C)C1O4
InChIInChI=1S/C62H90O19/c1-28-15-36-10-12-40-29(2)16-38(68-40)13-14-59-26-49-57(81-59)62(67)23-34-7-9-37(70-55(34)56(80-59)58(62)74-49)17-50(66)75-54-33(6)53-45(71-44(54)18-41(69-36)32(28)5)20-43-47(73-53)24-61(76-43)25-48-52(79-61)31(4)22-60(78-48)21-30(3)51-46(77-60)19-42(72-51)39(65)11-8-35(64)27-63/h28,30-31,33-49,51-58,63-65,67H,2,5,7-27H2,1,3-4,6H3
InChIKeyOLPYTBZCSFDVNA-UHFFFAOYSA-N
XLogP5.30
TPSA227.21 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds5
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.38
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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 163111938?
The IUPAC name of CID 163111938 (CID 163111938) is not available.
What is the SMILES notation for CID 163111938?
The canonical SMILES for CID 163111938 is C=C1CC2CCC34CC5OC6C(O3)C3OC(CCC3CC6(O)C5O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC2OC4(CC2OC1C3C)CC1OC2(CC(C)C3OC(C(O)CCC(O)CO)CC3O2)CC(C)C1O4.
What is the InChIKey of CID 163111938?
The InChIKey is OLPYTBZCSFDVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H90O19/c1-28-15-36-10-12-40-29(2)16-38(68-40)13-14-59-26-49-57(81-59)62(67)23-34-7-9-37(70-55(34)56(80-59)58(62)74-49)17-50(66)75-54-33(6)53-45(71-44(54)18-41(69-36)32(28)5)20-43-47(73-53)24-61(76-43)25-48-52(79-61)31(4)22-60(78-48)21-30(3)51-46(77-60)19-42(72-51)39(65)11-8-35(64)27-63/h28,30-31,33-49,51-58,63-65,67H,2,5,7-27H2,1,3-4,6H3.
What are the key properties of CID 163111938?
CID 163111938 has a molecular weight of 1139.38 g/mol, XLogP of 5.30, 5 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163111938 is sourced from PubChem (CID 163111938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).