CID 162879068

C63H72N4O10 — CID 162879068

IUPAC—
SMILESCOc1cc2c(cc1O)C1=CC3CC4(CCC5(C4)NC(C(C)O)CCC5n4ccc5[nH]ccc54)C4CC(O)CCC4C3C2CC(=O)CC(CCc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21
InChIInChI=1S/C63H72N4O10/c1-36(69)50-16-18-58(67-24-20-52-53(67)19-23-64-52)63(66-50)22-21-62(35-63)34-38-28-48-45-32-55(73)56(75-2)33-46(45)47(60(38)44-15-13-39(70)31-49(44)62)30-40(71)29-41(14-11-37-12-17-54(72)57(27-37)76-26-25-68)77-59(74)10-6-4-8-43-42-7-3-5-9-51(42)65-61(43)48/h3,5,7,9,12,17,19-20,23-24,27-28,32-33,36,38-39,41,44,47,49-50,58,60,64-66,68-70,72-73H,8,10-11,13-16,18,21-22,25-26,29-31,34-35H2,1-2H3
InChIKeyJNOVDZGSGLGVQO-UHFFFAOYSA-N
MW1045.29 g/mol
LogP9.31
Rot. Bonds9

About CID 162879068

CID 162879068 (PubChem CID 162879068) has the molecular formula C63H72N4O10 and a molecular weight of 1045.29 g/mol.

Molecular Properties

Compound NameCID 162879068
PubChem CID162879068
Molecular FormulaC63H72N4O10
Molecular Weight1045.29 g/mol
Exact Mass1044.52
IUPAC Name—
SMILESCOc1cc2c(cc1O)C1=CC3CC4(CCC5(C4)NC(C(C)O)CCC5n4ccc5[nH]ccc54)C4CC(O)CCC4C3C2CC(=O)CC(CCc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21
InChIInChI=1S/C63H72N4O10/c1-36(69)50-16-18-58(67-24-20-52-53(67)19-23-64-52)63(66-50)22-21-62(35-63)34-38-28-48-45-32-55(73)56(75-2)33-46(45)47(60(38)44-15-13-39(70)31-49(44)62)30-40(71)29-41(14-11-37-12-17-54(72)57(27-37)76-26-25-68)77-59(74)10-6-4-8-43-42-7-3-5-9-51(42)65-61(43)48/h3,5,7,9,12,17,19-20,23-24,27-28,32-33,36,38-39,41,44,47,49-50,58,60,64-66,68-70,72-73H,8,10-11,13-16,18,21-22,25-26,29-31,34-35H2,1-2H3
InChIKeyJNOVDZGSGLGVQO-UHFFFAOYSA-N
XLogP9.31
TPSA211.52 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001045.29
LogP ≤ 59.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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 162879068?
The IUPAC name of CID 162879068 (CID 162879068) is not available.
What is the SMILES notation for CID 162879068?
The canonical SMILES for CID 162879068 is COc1cc2c(cc1O)C1=CC3CC4(CCC5(C4)NC(C(C)O)CCC5n4ccc5[nH]ccc54)C4CC(O)CCC4C3C2CC(=O)CC(CCc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21.
What is the InChIKey of CID 162879068?
The InChIKey is JNOVDZGSGLGVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H72N4O10/c1-36(69)50-16-18-58(67-24-20-52-53(67)19-23-64-52)63(66-50)22-21-62(35-63)34-38-28-48-45-32-55(73)56(75-2)33-46(45)47(60(38)44-15-13-39(70)31-49(44)62)30-40(71)29-41(14-11-37-12-17-54(72)57(27-37)76-26-25-68)77-59(74)10-6-4-8-43-42-7-3-5-9-51(42)65-61(43)48/h3,5,7,9,12,17,19-20,23-24,27-28,32-33,36,38-39,41,44,47,49-50,58,60,64-66,68-70,72-73H,8,10-11,13-16,18,21-22,25-26,29-31,34-35H2,1-2H3.
What are the key properties of CID 162879068?
CID 162879068 has a molecular weight of 1045.29 g/mol, XLogP of 9.31, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162879068 is sourced from PubChem (CID 162879068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).