CID 101268543

C63H100O32 — CID 101268543

About CID 101268543

CID 101268543 (PubChem CID 101268543) has the molecular formula C63H100O32 and a molecular weight of 1369.46 g/mol.

Molecular Properties

• Compound Name: CID 101268543
• PubChem CID: 101268543
• Molecular Formula: C63H100O32
• Molecular Weight: 1369.46 g/mol
• Exact Mass: 1368.62
• IUPAC Name: —
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](OC[C@H]4O[C@@H](O[C@H]5CC[C@]6(C)C7=C(CC[C@H]6[C@@]5(C)CO)[C@]5(C)CC[C@@]6(O[C@@]8(C[C@H]6C)OC(=O)[C@H](C)C8O)[C@@]5(C)CC7)[C@H](O)[C@@H](O)[C@@H]4O)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C63H100O32/c1-23-16-63(50(80)24(2)51(81)94-63)95-62(23)15-14-60(6)27-8-9-33-58(4,26(27)10-13-61(60,62)7)12-11-34(59(33,5)22-66)89-53-45(79)42(76)39(73)32(88-53)21-84-55-47(36(70)28(67)19-82-55)92-57-49(93-52-44(78)41(75)35(69)25(3)85-52)46(40(74)31(18-65)87-57)90-56-48(37(71)29(68)20-83-56)91-54-43(77)38(72)30(17-64)86-54/h23-25,28-50,52-57,64-80H,8-22H2,1-7H3/t23-,24-,25+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,42+,43-,44-,45-,46+,47-,48-,49-,50?,52+,53+,54+,55+,56+,57+,58-,59-,60+,61+,62+,63-/m1/s1
• InChIKey: XLCIAIDGRAPISZ-CXCBYVENSA-N
• XLogP: -5.61
• TPSA: 490.20 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.46
LogP ≤ 5	-5.61
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 101268543?

The IUPAC name of CID 101268543 (CID 101268543) is not available.

What is the SMILES notation for CID 101268543?

The canonical SMILES for CID 101268543 is C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](OC[C@H]4O[C@@H](O[C@H]5CC[C@]6(C)C7=C(CC[C@H]6[C@@]5(C)CO)[C@]5(C)CC[C@@]6(O[C@@]8(C[C@H]6C)OC(=O)[C@H](C)C8O)[C@@]5(C)CC7)[C@H](O)[C@@H](O)[C@@H]4O)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of CID 101268543?

The InChIKey is XLCIAIDGRAPISZ-CXCBYVENSA-N. The full InChI is InChI=1S/C63H100O32/c1-23-16-63(50(80)24(2)51(81)94-63)95-62(23)15-14-60(6)27-8-9-33-58(4,26(27)10-13-61(60,62)7)12-11-34(59(33,5)22-66)89-53-45(79)42(76)39(73)32(88-53)21-84-55-47(36(70)28(67)19-82-55)92-57-49(93-52-44(78)41(75)35(69)25(3)85-52)46(40(74)31(18-65)87-57)90-56-48(37(71)29(68)20-83-56)91-54-43(77)38(72)30(17-64)86-54/h23-25,28-50,52-57,64-80H,8-22H2,1-7H3/t23-,24-,25+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,42+,43-,44-,45-,46+,47-,48-,49-,50?,52+,53+,54+,55+,56+,57+,58-,59-,60+,61+,62+,63-/m1/s1.

What are the key properties of CID 101268543?

CID 101268543 has a molecular weight of 1369.46 g/mol, XLogP of -5.61, 16 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 101268543 is sourced from PubChem (CID 101268543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).