CID 162867135

C61H68N4O7S2 — CID 162867135

IUPAC—
SMILESNC1NCC23CSSCc4c(CCC(=O)CC(O)C5C=C6C=CC7CCCCC7C6CC5O)c(O)cc5c4OC4C(C#CC(O)c6ccc1c2c6C(c1c[nH]c2cn4cc12)C1(CCCC1)C3)C1(C#CO5)CCCC1
InChIInChI=1S/C61H68N4O7S2/c62-57-40-14-13-39-48(67)16-15-46-58-65-28-44-43(27-63-47(44)29-65)55-53(39)54(40)61(32-64-57,31-60(55)19-5-6-20-60)33-74-73-30-45-38(51(70)26-52(56(45)72-58)71-22-21-59(46)17-3-4-18-59)12-11-36(66)24-49(68)42-23-35-10-9-34-7-1-2-8-37(34)41(35)25-50(42)69/h9-10,13-14,23,26-29,34,37,41-42,46,48-50,55,57-58,63-64,67-70H,1-8,11-12,17-20,24-25,30-33,62H2
InChIKeyRFFHWSKWCPRXAS-UHFFFAOYSA-N
MW1033.37 g/mol
LogP10.17
Rot. Bonds6

About CID 162867135

CID 162867135 (PubChem CID 162867135) has the molecular formula C61H68N4O7S2 and a molecular weight of 1033.37 g/mol.

Molecular Properties

Compound NameCID 162867135
PubChem CID162867135
Molecular FormulaC61H68N4O7S2
Molecular Weight1033.37 g/mol
Exact Mass1032.45
IUPAC Name—
SMILESNC1NCC23CSSCc4c(CCC(=O)CC(O)C5C=C6C=CC7CCCCC7C6CC5O)c(O)cc5c4OC4C(C#CC(O)c6ccc1c2c6C(c1c[nH]c2cn4cc12)C1(CCCC1)C3)C1(C#CO5)CCCC1
InChIInChI=1S/C61H68N4O7S2/c62-57-40-14-13-39-48(67)16-15-46-58-65-28-44-43(27-63-47(44)29-65)55-53(39)54(40)61(32-64-57,31-60(55)19-5-6-20-60)33-74-73-30-45-38(51(70)26-52(56(45)72-58)71-22-21-59(46)17-3-4-18-59)12-11-36(66)24-49(68)42-23-35-10-9-34-7-1-2-8-37(34)41(35)25-50(42)69/h9-10,13-14,23,26-29,34,37,41-42,46,48-50,55,57-58,63-64,67-70H,1-8,11-12,17-20,24-25,30-33,62H2
InChIKeyRFFHWSKWCPRXAS-UHFFFAOYSA-N
XLogP10.17
TPSA175.22 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001033.37
LogP ≤ 510.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162867135?
The IUPAC name of CID 162867135 (CID 162867135) is not available.
What is the SMILES notation for CID 162867135?
The canonical SMILES for CID 162867135 is NC1NCC23CSSCc4c(CCC(=O)CC(O)C5C=C6C=CC7CCCCC7C6CC5O)c(O)cc5c4OC4C(C#CC(O)c6ccc1c2c6C(c1c[nH]c2cn4cc12)C1(CCCC1)C3)C1(C#CO5)CCCC1.
What is the InChIKey of CID 162867135?
The InChIKey is RFFHWSKWCPRXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H68N4O7S2/c62-57-40-14-13-39-48(67)16-15-46-58-65-28-44-43(27-63-47(44)29-65)55-53(39)54(40)61(32-64-57,31-60(55)19-5-6-20-60)33-74-73-30-45-38(51(70)26-52(56(45)72-58)71-22-21-59(46)17-3-4-18-59)12-11-36(66)24-49(68)42-23-35-10-9-34-7-1-2-8-37(34)41(35)25-50(42)69/h9-10,13-14,23,26-29,34,37,41-42,46,48-50,55,57-58,63-64,67-70H,1-8,11-12,17-20,24-25,30-33,62H2.
What are the key properties of CID 162867135?
CID 162867135 has a molecular weight of 1033.37 g/mol, XLogP of 10.17, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162867135 is sourced from PubChem (CID 162867135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).