CID 129130128

C62H88O19 — CID 129130128

IUPAC—
SMILESC=C1CC2CCC34CC5(C)OC6C(O3)C3OC(CCC3OC6C5O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC2OC4(CC2OC1C3C)CC1OC2(CC(C)C3OC5C(CC3O2)OCC5C(O)CO)CC(C)C1O4
InChIInChI=1S/C62H88O19/c1-27-14-33-8-10-38-28(2)15-35(67-38)12-13-60-26-59(7)58(81-60)57-56(78-59)55(80-60)54-39(71-57)11-9-34(69-54)16-48(65)73-52-32(6)51-44(70-43(52)17-40(68-33)31(27)5)18-41-46(72-51)22-62(75-41)23-47-50(79-62)30(4)21-61(77-47)20-29(3)49-45(76-61)19-42-53(74-49)36(25-66-42)37(64)24-63/h27,29-30,32-47,49-58,63-64H,2,5,8-26H2,1,3-4,6-7H3
InChIKeyNURPSTXUWCVFGF-UHFFFAOYSA-N
MW1137.37 g/mol
LogP5.58
Rot. Bonds2

About CID 129130128

CID 129130128 (PubChem CID 129130128) has the molecular formula C62H88O19 and a molecular weight of 1137.37 g/mol.

Molecular Properties

Compound NameCID 129130128
PubChem CID129130128
Molecular FormulaC62H88O19
Molecular Weight1137.37 g/mol
Exact Mass1136.59
IUPAC Name—
SMILESC=C1CC2CCC34CC5(C)OC6C(O3)C3OC(CCC3OC6C5O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC2OC4(CC2OC1C3C)CC1OC2(CC(C)C3OC5C(CC3O2)OCC5C(O)CO)CC(C)C1O4
InChIInChI=1S/C62H88O19/c1-27-14-33-8-10-38-28(2)15-35(67-38)12-13-60-26-59(7)58(81-60)57-56(78-59)55(80-60)54-39(71-57)11-9-34(69-54)16-48(65)73-52-32(6)51-44(70-43(52)17-40(68-33)31(27)5)18-41-46(72-51)22-62(75-41)23-47-50(79-62)30(4)21-61(77-47)20-29(3)49-45(76-61)19-42-53(74-49)36(25-66-42)37(64)24-63/h27,29-30,32-47,49-58,63-64H,2,5,8-26H2,1,3-4,6-7H3
InChIKeyNURPSTXUWCVFGF-UHFFFAOYSA-N
XLogP5.58
TPSA205.21 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.37
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 129130128?
The IUPAC name of CID 129130128 (CID 129130128) is not available.
What is the SMILES notation for CID 129130128?
The canonical SMILES for CID 129130128 is C=C1CC2CCC34CC5(C)OC6C(O3)C3OC(CCC3OC6C5O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC2OC4(CC2OC1C3C)CC1OC2(CC(C)C3OC5C(CC3O2)OCC5C(O)CO)CC(C)C1O4.
What is the InChIKey of CID 129130128?
The InChIKey is NURPSTXUWCVFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H88O19/c1-27-14-33-8-10-38-28(2)15-35(67-38)12-13-60-26-59(7)58(81-60)57-56(78-59)55(80-60)54-39(71-57)11-9-34(69-54)16-48(65)73-52-32(6)51-44(70-43(52)17-40(68-33)31(27)5)18-41-46(72-51)22-62(75-41)23-47-50(79-62)30(4)21-61(77-47)20-29(3)49-45(76-61)19-42-53(74-49)36(25-66-42)37(64)24-63/h27,29-30,32-47,49-58,63-64H,2,5,8-26H2,1,3-4,6-7H3.
What are the key properties of CID 129130128?
CID 129130128 has a molecular weight of 1137.37 g/mol, XLogP of 5.58, 2 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 129130128 is sourced from PubChem (CID 129130128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).