CID 10529819

C29H38O8 — CID 10529819

IUPAC—
SMILESCC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC=C(C)[C@@]34C[C@]3(OC(C)=C(C)C3=O)C(=O)O4)[C@@]12C
InChIInChI=1S/C29H38O8/c1-15-9-10-20-26(7,29(15)14-28(24(33)37-29)23(32)16(2)17(3)35-28)12-11-19-25(5,6)36-22(31)13-21(27(19,20)8)34-18(4)30/h9,19-21H,10-14H2,1-8H3/t19-,20-,21-,26+,27-,28+,29-/m0/s1
InChIKeySAYCZGIAVNNJNU-QUDATIDPSA-N
MW514.62 g/mol
LogP4.35
Rot. Bonds1

About CID 10529819

CID 10529819 (PubChem CID 10529819) has the molecular formula C29H38O8 and a molecular weight of 514.62 g/mol.

Molecular Properties

Compound NameCID 10529819
PubChem CID10529819
Molecular FormulaC29H38O8
Molecular Weight514.62 g/mol
Exact Mass514.26
IUPAC Name—
SMILESCC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC=C(C)[C@@]34C[C@]3(OC(C)=C(C)C3=O)C(=O)O4)[C@@]12C
InChIInChI=1S/C29H38O8/c1-15-9-10-20-26(7,29(15)14-28(24(33)37-29)23(32)16(2)17(3)35-28)12-11-19-25(5,6)36-22(31)13-21(27(19,20)8)34-18(4)30/h9,19-21H,10-14H2,1-8H3/t19-,20-,21-,26+,27-,28+,29-/m0/s1
InChIKeySAYCZGIAVNNJNU-QUDATIDPSA-N
XLogP4.35
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze CID 10529819 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 10529819?
The IUPAC name of CID 10529819 (CID 10529819) is not available.
What is the SMILES notation for CID 10529819?
The canonical SMILES for CID 10529819 is CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC=C(C)[C@@]34C[C@]3(OC(C)=C(C)C3=O)C(=O)O4)[C@@]12C.
What is the InChIKey of CID 10529819?
The InChIKey is SAYCZGIAVNNJNU-QUDATIDPSA-N. The full InChI is InChI=1S/C29H38O8/c1-15-9-10-20-26(7,29(15)14-28(24(33)37-29)23(32)16(2)17(3)35-28)12-11-19-25(5,6)36-22(31)13-21(27(19,20)8)34-18(4)30/h9,19-21H,10-14H2,1-8H3/t19-,20-,21-,26+,27-,28+,29-/m0/s1.
What are the key properties of CID 10529819?
CID 10529819 has a molecular weight of 514.62 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10529819 is sourced from PubChem (CID 10529819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).