CID 162824178

C71H93N5O12S2 — CID 162824178

IUPAC—
SMILESCOC(CO)C1CC2CCC3(CCC4(CCC(NCC(C)O)c5cc(O)ccc5C4)C3)CC23NCOc2c4cc(c5c2OC(O)C(C5)C2CSSCC(C(C)C)/N=C(/N)NC2C#CC32C=CC1C2)CCC(O)CC(=O)CCc1ccc(O)c(OCO)c1C#CC4
InChIInChI=1S/C71H93N5O12S2/c1-41(2)60-36-90-89-35-57-56-30-55-44-9-13-50(81)28-49(80)12-8-43-11-15-61(83)64(87-40-78)52(43)7-5-6-45(26-44)63(65(55)88-66(56)84)86-39-74-71-38-69(25-24-68(37-69)21-18-58(73-33-42(3)79)53-29-51(82)14-10-46(53)31-68)20-17-48(71)27-54(62(34-77)85-4)47-16-22-70(71,32-47)23-19-59(57)75-67(72)76-60/h10-11,14-16,22,26,29,41-42,47-48,50,54,56-60,62,66,73-74,77-79,81-84H,6,8-9,12-13,17-18,20-21,24-25,27-28,30-40H2,1-4H3,(H3,72,75,76)
InChIKeyZVNVKRCPUXQAFA-UHFFFAOYSA-N
MW1272.68 g/mol
LogP7.67
Rot. Bonds9

About CID 162824178

CID 162824178 (PubChem CID 162824178) has the molecular formula C71H93N5O12S2 and a molecular weight of 1272.68 g/mol.

Molecular Properties

Compound NameCID 162824178
PubChem CID162824178
Molecular FormulaC71H93N5O12S2
Molecular Weight1272.68 g/mol
Exact Mass1271.63
IUPAC Name—
SMILESCOC(CO)C1CC2CCC3(CCC4(CCC(NCC(C)O)c5cc(O)ccc5C4)C3)CC23NCOc2c4cc(c5c2OC(O)C(C5)C2CSSCC(C(C)C)/N=C(/N)NC2C#CC32C=CC1C2)CCC(O)CC(=O)CCc1ccc(O)c(OCO)c1C#CC4
InChIInChI=1S/C71H93N5O12S2/c1-41(2)60-36-90-89-35-57-56-30-55-44-9-13-50(81)28-49(80)12-8-43-11-15-61(83)64(87-40-78)52(43)7-5-6-45(26-44)63(65(55)88-66(56)84)86-39-74-71-38-69(25-24-68(37-69)21-18-58(73-33-42(3)79)53-29-51(82)14-10-46(53)31-68)20-17-48(71)27-54(62(34-77)85-4)47-16-22-70(71,32-47)23-19-59(57)75-67(72)76-60/h10-11,14-16,22,26,29,41-42,47-48,50,54,56-60,62,66,73-74,77-79,81-84H,6,8-9,12-13,17-18,20-21,24-25,27-28,30-40H2,1-4H3,(H3,72,75,76)
InChIKeyZVNVKRCPUXQAFA-UHFFFAOYSA-N
XLogP7.67
TPSA270.07 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001272.68
LogP ≤ 57.67
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162824178?
The IUPAC name of CID 162824178 (CID 162824178) is not available.
What is the SMILES notation for CID 162824178?
The canonical SMILES for CID 162824178 is COC(CO)C1CC2CCC3(CCC4(CCC(NCC(C)O)c5cc(O)ccc5C4)C3)CC23NCOc2c4cc(c5c2OC(O)C(C5)C2CSSCC(C(C)C)/N=C(/N)NC2C#CC32C=CC1C2)CCC(O)CC(=O)CCc1ccc(O)c(OCO)c1C#CC4.
What is the InChIKey of CID 162824178?
The InChIKey is ZVNVKRCPUXQAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H93N5O12S2/c1-41(2)60-36-90-89-35-57-56-30-55-44-9-13-50(81)28-49(80)12-8-43-11-15-61(83)64(87-40-78)52(43)7-5-6-45(26-44)63(65(55)88-66(56)84)86-39-74-71-38-69(25-24-68(37-69)21-18-58(73-33-42(3)79)53-29-51(82)14-10-46(53)31-68)20-17-48(71)27-54(62(34-77)85-4)47-16-22-70(71,32-47)23-19-59(57)75-67(72)76-60/h10-11,14-16,22,26,29,41-42,47-48,50,54,56-60,62,66,73-74,77-79,81-84H,6,8-9,12-13,17-18,20-21,24-25,27-28,30-40H2,1-4H3,(H3,72,75,76).
What are the key properties of CID 162824178?
CID 162824178 has a molecular weight of 1272.68 g/mol, XLogP of 7.67, 9 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162824178 is sourced from PubChem (CID 162824178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).