CID 163069161

C50H73NO10S2 — CID 163069161

IUPAC—
SMILESCOc1cc(CC2C(O)CSSC(CCO)c3cc(O)c(OC4CCC5CNC6(CC#CC7(CCCC(C)C7)C5C4)CCCCC6)cc3CCC(OCO)CC2O)cc(OC)c1O
InChIInChI=1S/C50H73NO10S2/c1-32-9-7-15-49(28-32)16-8-19-50(17-5-4-6-18-50)51-29-35-11-13-37(25-40(35)49)61-44-24-34-10-12-36(60-31-53)26-41(54)39(21-33-22-45(58-2)48(57)46(23-33)59-3)43(56)30-62-63-47(14-20-52)38(34)27-42(44)55/h22-24,27,32,35-37,39-41,43,47,51-57H,4-7,9-15,17-21,25-26,28-31H2,1-3H3
InChIKeyATLHDMJMMBWTEW-UHFFFAOYSA-N
MW912.26 g/mol
LogP8.23
Rot. Bonds10

About CID 163069161

CID 163069161 (PubChem CID 163069161) has the molecular formula C50H73NO10S2 and a molecular weight of 912.26 g/mol.

Molecular Properties

Compound NameCID 163069161
PubChem CID163069161
Molecular FormulaC50H73NO10S2
Molecular Weight912.26 g/mol
Exact Mass911.47
IUPAC Name—
SMILESCOc1cc(CC2C(O)CSSC(CCO)c3cc(O)c(OC4CCC5CNC6(CC#CC7(CCCC(C)C7)C5C4)CCCCC6)cc3CCC(OCO)CC2O)cc(OC)c1O
InChIInChI=1S/C50H73NO10S2/c1-32-9-7-15-49(28-32)16-8-19-50(17-5-4-6-18-50)51-29-35-11-13-37(25-40(35)49)61-44-24-34-10-12-36(60-31-53)26-41(54)39(21-33-22-45(58-2)48(57)46(23-33)59-3)43(56)30-62-63-47(14-20-52)38(34)27-42(44)55/h22-24,27,32,35-37,39-41,43,47,51-57H,4-7,9-15,17-21,25-26,28-31H2,1-3H3
InChIKeyATLHDMJMMBWTEW-UHFFFAOYSA-N
XLogP8.23
TPSA170.33 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500912.26
LogP ≤ 58.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163069161?
The IUPAC name of CID 163069161 (CID 163069161) is not available.
What is the SMILES notation for CID 163069161?
The canonical SMILES for CID 163069161 is COc1cc(CC2C(O)CSSC(CCO)c3cc(O)c(OC4CCC5CNC6(CC#CC7(CCCC(C)C7)C5C4)CCCCC6)cc3CCC(OCO)CC2O)cc(OC)c1O.
What is the InChIKey of CID 163069161?
The InChIKey is ATLHDMJMMBWTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H73NO10S2/c1-32-9-7-15-49(28-32)16-8-19-50(17-5-4-6-18-50)51-29-35-11-13-37(25-40(35)49)61-44-24-34-10-12-36(60-31-53)26-41(54)39(21-33-22-45(58-2)48(57)46(23-33)59-3)43(56)30-62-63-47(14-20-52)38(34)27-42(44)55/h22-24,27,32,35-37,39-41,43,47,51-57H,4-7,9-15,17-21,25-26,28-31H2,1-3H3.
What are the key properties of CID 163069161?
CID 163069161 has a molecular weight of 912.26 g/mol, XLogP of 8.23, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163069161 is sourced from PubChem (CID 163069161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).