CID 162827909

C71H78N4O11 — CID 162827909

IUPAC—
SMILESCOc1cc2c(cc1O)C1=CC3CC4(CCC5(C4)NC4C(O)CCCC4CC5n4c(-c5cccc(O)c5)cc5[nH]ccc54)C4CC(O)CCC4C3C2CC(=O)CC(CCc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21
InChIInChI=1S/C71H78N4O11/c1-84-63-36-52-51(35-62(63)82)54-30-43-38-70(23-24-71(39-70)65(31-42-9-7-14-61(81)68(42)74-71)75-58-22-25-72-57(58)37-59(75)41-8-6-10-44(77)29-41)55-34-45(78)18-20-50(55)67(43)53(52)33-46(79)32-47(19-16-40-17-21-60(80)64(28-40)85-27-26-76)86-66(83)15-5-3-12-49-48-11-2-4-13-56(48)73-69(49)54/h2,4,6,8,10-11,13,17,21-22,25,28-30,35-37,42-43,45,47,50,53,55,61,65,67-68,72-74,76-78,80-82H,7,9,12,14-16,18-20,23-24,26-27,31-34,38-39H2,1H3
InChIKeyRPWPMOGQZQMJHG-UHFFFAOYSA-N
MW1163.42 g/mol
LogP11.07
Rot. Bonds9

About CID 162827909

CID 162827909 (PubChem CID 162827909) has the molecular formula C71H78N4O11 and a molecular weight of 1163.42 g/mol.

Molecular Properties

Compound NameCID 162827909
PubChem CID162827909
Molecular FormulaC71H78N4O11
Molecular Weight1163.42 g/mol
Exact Mass1162.57
IUPAC Name—
SMILESCOc1cc2c(cc1O)C1=CC3CC4(CCC5(C4)NC4C(O)CCCC4CC5n4c(-c5cccc(O)c5)cc5[nH]ccc54)C4CC(O)CCC4C3C2CC(=O)CC(CCc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21
InChIInChI=1S/C71H78N4O11/c1-84-63-36-52-51(35-62(63)82)54-30-43-38-70(23-24-71(39-70)65(31-42-9-7-14-61(81)68(42)74-71)75-58-22-25-72-57(58)37-59(75)41-8-6-10-44(77)29-41)55-34-45(78)18-20-50(55)67(43)53(52)33-46(79)32-47(19-16-40-17-21-60(80)64(28-40)85-27-26-76)86-66(83)15-5-3-12-49-48-11-2-4-13-56(48)73-69(49)54/h2,4,6,8,10-11,13,17,21-22,25,28-30,35-37,42-43,45,47,50,53,55,61,65,67-68,72-74,76-78,80-82H,7,9,12,14-16,18-20,23-24,26-27,31-34,38-39H2,1H3
InChIKeyRPWPMOGQZQMJHG-UHFFFAOYSA-N
XLogP11.07
TPSA231.75 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001163.42
LogP ≤ 511.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162827909?
The IUPAC name of CID 162827909 (CID 162827909) is not available.
What is the SMILES notation for CID 162827909?
The canonical SMILES for CID 162827909 is COc1cc2c(cc1O)C1=CC3CC4(CCC5(C4)NC4C(O)CCCC4CC5n4c(-c5cccc(O)c5)cc5[nH]ccc54)C4CC(O)CCC4C3C2CC(=O)CC(CCc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21.
What is the InChIKey of CID 162827909?
The InChIKey is RPWPMOGQZQMJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H78N4O11/c1-84-63-36-52-51(35-62(63)82)54-30-43-38-70(23-24-71(39-70)65(31-42-9-7-14-61(81)68(42)74-71)75-58-22-25-72-57(58)37-59(75)41-8-6-10-44(77)29-41)55-34-45(78)18-20-50(55)67(43)53(52)33-46(79)32-47(19-16-40-17-21-60(80)64(28-40)85-27-26-76)86-66(83)15-5-3-12-49-48-11-2-4-13-56(48)73-69(49)54/h2,4,6,8,10-11,13,17,21-22,25,28-30,35-37,42-43,45,47,50,53,55,61,65,67-68,72-74,76-78,80-82H,7,9,12,14-16,18-20,23-24,26-27,31-34,38-39H2,1H3.
What are the key properties of CID 162827909?
CID 162827909 has a molecular weight of 1163.42 g/mol, XLogP of 11.07, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162827909 is sourced from PubChem (CID 162827909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).