CID 21125300

C42H66NO10 — CID 21125300

IUPAC—
SMILESCCCCCCCCCCCCC1(CCC(=O)OC2C(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C3C(C)(C)C23OC(C)=O)OCC(C)(C)N1[O]
InChIInChI=1S/C42H66NO10/c1-9-10-11-12-13-14-15-16-17-18-20-39(43(50)37(5,6)26-51-39)21-19-33(46)52-36-28(3)41(49)31(34-38(7,8)42(34,36)53-29(4)45)23-30(25-44)24-40(48)32(41)22-27(2)35(40)47/h22-23,28,31-32,34,36,44,48-49H,9-21,24-26H2,1-8H3
InChIKeyIPDWXMSMSNXTBR-UHFFFAOYSA-N
MW744.99 g/mol
LogP6.30
Rot. Bonds17

About CID 21125300

CID 21125300 (PubChem CID 21125300) has the molecular formula C42H66NO10 and a molecular weight of 744.99 g/mol.

Molecular Properties

Compound NameCID 21125300
PubChem CID21125300
Molecular FormulaC42H66NO10
Molecular Weight744.99 g/mol
Exact Mass744.47
IUPAC Name—
SMILESCCCCCCCCCCCCC1(CCC(=O)OC2C(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C3C(C)(C)C23OC(C)=O)OCC(C)(C)N1[O]
InChIInChI=1S/C42H66NO10/c1-9-10-11-12-13-14-15-16-17-18-20-39(43(50)37(5,6)26-51-39)21-19-33(46)52-36-28(3)41(49)31(34-38(7,8)42(34,36)53-29(4)45)23-30(25-44)24-40(48)32(41)22-27(2)35(40)47/h22-23,28,31-32,34,36,44,48-49H,9-21,24-26H2,1-8H3
InChIKeyIPDWXMSMSNXTBR-UHFFFAOYSA-N
XLogP6.30
TPSA162.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.99
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 21125300?
The IUPAC name of CID 21125300 (CID 21125300) is not available.
What is the SMILES notation for CID 21125300?
The canonical SMILES for CID 21125300 is CCCCCCCCCCCCC1(CCC(=O)OC2C(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C3C(C)(C)C23OC(C)=O)OCC(C)(C)N1[O].
What is the InChIKey of CID 21125300?
The InChIKey is IPDWXMSMSNXTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66NO10/c1-9-10-11-12-13-14-15-16-17-18-20-39(43(50)37(5,6)26-51-39)21-19-33(46)52-36-28(3)41(49)31(34-38(7,8)42(34,36)53-29(4)45)23-30(25-44)24-40(48)32(41)22-27(2)35(40)47/h22-23,28,31-32,34,36,44,48-49H,9-21,24-26H2,1-8H3.
What are the key properties of CID 21125300?
CID 21125300 has a molecular weight of 744.99 g/mol, XLogP of 6.30, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21125300 is sourced from PubChem (CID 21125300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).