CID 118719345

C52H68O18 — CID 118719345

IUPAC—
SMILESCC(=O)O[C@H]1C[C@@H]2C[C@@]3(C(=O)[C@]24CC[C@@]42C(=O)[C@]45C[C@H]2C[C@H](OC(C)=O)[C@H]4[C@]2(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]2C(=O)[C@@H]5O)[C@@H]1[C@]1(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C(=O)[C@@H]3OC(C)=O
InChIInChI=1S/C52H68O18/c1-21(53)65-29-15-27-19-49(37(29)47(11)33(68-24(4)56)17-31(59)45(7,8)39(47)35(60)41(49)62)43(63)51(27)13-14-52(51)28-16-30(66-22(2)54)38-48(12)34(69-25(5)57)18-32(67-23(3)55)46(9,10)40(48)36(61)42(70-26(6)58)50(38,20-28)44(52)64/h27-34,37-42,59,62H,13-20H2,1-12H3/t27-,28-,29+,30+,31+,32+,33+,34+,37+,38+,39-,40-,41+,42+,47+,48+,49-,50-,51-,52+/m1/s1
InChIKeyYCCKLFHUWRCZJG-QXNZXIDYSA-N
MW981.10 g/mol
LogP3.53
Rot. Bonds6

About CID 118719345

CID 118719345 (PubChem CID 118719345) has the molecular formula C52H68O18 and a molecular weight of 981.10 g/mol.

Molecular Properties

Compound NameCID 118719345
PubChem CID118719345
Molecular FormulaC52H68O18
Molecular Weight981.10 g/mol
Exact Mass980.44
IUPAC Name—
SMILESCC(=O)O[C@H]1C[C@@H]2C[C@@]3(C(=O)[C@]24CC[C@@]42C(=O)[C@]45C[C@H]2C[C@H](OC(C)=O)[C@H]4[C@]2(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]2C(=O)[C@@H]5O)[C@@H]1[C@]1(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C(=O)[C@@H]3OC(C)=O
InChIInChI=1S/C52H68O18/c1-21(53)65-29-15-27-19-49(37(29)47(11)33(68-24(4)56)17-31(59)45(7,8)39(47)35(60)41(49)62)43(63)51(27)13-14-52(51)28-16-30(66-22(2)54)38-48(12)34(69-25(5)57)18-32(67-23(3)55)46(9,10)40(48)36(61)42(70-26(6)58)50(38,20-28)44(52)64/h27-34,37-42,59,62H,13-20H2,1-12H3/t27-,28-,29+,30+,31+,32+,33+,34+,37+,38+,39-,40-,41+,42+,47+,48+,49-,50-,51-,52+/m1/s1
InChIKeyYCCKLFHUWRCZJG-QXNZXIDYSA-N
XLogP3.53
TPSA266.54 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.10
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze CID 118719345 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 118719345?
The IUPAC name of CID 118719345 (CID 118719345) is not available.
What is the SMILES notation for CID 118719345?
The canonical SMILES for CID 118719345 is CC(=O)O[C@H]1C[C@@H]2C[C@@]3(C(=O)[C@]24CC[C@@]42C(=O)[C@]45C[C@H]2C[C@H](OC(C)=O)[C@H]4[C@]2(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]2C(=O)[C@@H]5O)[C@@H]1[C@]1(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C(=O)[C@@H]3OC(C)=O.
What is the InChIKey of CID 118719345?
The InChIKey is YCCKLFHUWRCZJG-QXNZXIDYSA-N. The full InChI is InChI=1S/C52H68O18/c1-21(53)65-29-15-27-19-49(37(29)47(11)33(68-24(4)56)17-31(59)45(7,8)39(47)35(60)41(49)62)43(63)51(27)13-14-52(51)28-16-30(66-22(2)54)38-48(12)34(69-25(5)57)18-32(67-23(3)55)46(9,10)40(48)36(61)42(70-26(6)58)50(38,20-28)44(52)64/h27-34,37-42,59,62H,13-20H2,1-12H3/t27-,28-,29+,30+,31+,32+,33+,34+,37+,38+,39-,40-,41+,42+,47+,48+,49-,50-,51-,52+/m1/s1.
What are the key properties of CID 118719345?
CID 118719345 has a molecular weight of 981.10 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118719345 is sourced from PubChem (CID 118719345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).