CID 162823479

C74H84N4O13 — CID 162823479

IUPAC—
SMILESCOc1cc2c(cc1O)C1=C[C@H]3C[C@]4(C[C@H](CCCO)[C@]5(C4)N[C@@H]4[C@@H](CCC[C@H]4O)C[C@@H]5n4c(-c5cccc(O)c5)cc5[nH]ccc54)[C@@H]4C[C@H](O)CC[C@@H]4[C@@H]3[C@H]2CC(=O)C[C@@H]([C@H](O)Cc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21
InChIInChI=1S/C74H84N4O13/c1-89-65-36-53-52(35-64(65)87)55-30-44-38-73(39-45(11-8-24-79)74(40-73)68(31-43-10-7-16-62(85)71(43)77-74)78-59-22-23-75-58(59)37-60(78)42-9-6-12-46(81)29-42)56-33-47(82)19-20-51(56)70(44)54(53)32-48(83)34-67(63(86)27-41-18-21-61(84)66(28-41)90-26-25-80)91-69(88)17-5-3-14-50-49-13-2-4-15-57(49)76-72(50)55/h2,4,6,9,12-13,15,18,21-23,28-30,35-37,43-45,47,51,54,56,62-63,67-68,70-71,75-77,79-82,84-87H,7-8,10-11,14,16-17,19-20,24-27,31-34,38-40H2,1H3/t43-,44-,45-,47+,51-,54-,56+,62+,63+,67-,68-,70+,71+,73+,74-/m0/s1
InChIKeyVMDCRVJQSKEUNS-QHYXIIAASA-N
MW1237.50 g/mol
LogP10.04
Rot. Bonds12

About CID 162823479

CID 162823479 (PubChem CID 162823479) has the molecular formula C74H84N4O13 and a molecular weight of 1237.50 g/mol.

Molecular Properties

Compound NameCID 162823479
PubChem CID162823479
Molecular FormulaC74H84N4O13
Molecular Weight1237.50 g/mol
Exact Mass1236.60
IUPAC Name—
SMILESCOc1cc2c(cc1O)C1=C[C@H]3C[C@]4(C[C@H](CCCO)[C@]5(C4)N[C@@H]4[C@@H](CCC[C@H]4O)C[C@@H]5n4c(-c5cccc(O)c5)cc5[nH]ccc54)[C@@H]4C[C@H](O)CC[C@@H]4[C@@H]3[C@H]2CC(=O)C[C@@H]([C@H](O)Cc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21
InChIInChI=1S/C74H84N4O13/c1-89-65-36-53-52(35-64(65)87)55-30-44-38-73(39-45(11-8-24-79)74(40-73)68(31-43-10-7-16-62(85)71(43)77-74)78-59-22-23-75-58(59)37-60(78)42-9-6-12-46(81)29-42)56-33-47(82)19-20-51(56)70(44)54(53)32-48(83)34-67(63(86)27-41-18-21-61(84)66(28-41)90-26-25-80)91-69(88)17-5-3-14-50-49-13-2-4-15-57(49)76-72(50)55/h2,4,6,9,12-13,15,18,21-23,28-30,35-37,43-45,47,51,54,56,62-63,67-68,70-71,75-77,79-82,84-87H,7-8,10-11,14,16-17,19-20,24-27,31-34,38-40H2,1H3/t43-,44-,45-,47+,51-,54-,56+,62+,63+,67-,68-,70+,71+,73+,74-/m0/s1
InChIKeyVMDCRVJQSKEUNS-QHYXIIAASA-N
XLogP10.04
TPSA272.21 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001237.50
LogP ≤ 510.04
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

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 162823479?
The IUPAC name of CID 162823479 (CID 162823479) is not available.
What is the SMILES notation for CID 162823479?
The canonical SMILES for CID 162823479 is COc1cc2c(cc1O)C1=C[C@H]3C[C@]4(C[C@H](CCCO)[C@]5(C4)N[C@@H]4[C@@H](CCC[C@H]4O)C[C@@H]5n4c(-c5cccc(O)c5)cc5[nH]ccc54)[C@@H]4C[C@H](O)CC[C@@H]4[C@@H]3[C@H]2CC(=O)C[C@@H]([C@H](O)Cc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21.
What is the InChIKey of CID 162823479?
The InChIKey is VMDCRVJQSKEUNS-QHYXIIAASA-N. The full InChI is InChI=1S/C74H84N4O13/c1-89-65-36-53-52(35-64(65)87)55-30-44-38-73(39-45(11-8-24-79)74(40-73)68(31-43-10-7-16-62(85)71(43)77-74)78-59-22-23-75-58(59)37-60(78)42-9-6-12-46(81)29-42)56-33-47(82)19-20-51(56)70(44)54(53)32-48(83)34-67(63(86)27-41-18-21-61(84)66(28-41)90-26-25-80)91-69(88)17-5-3-14-50-49-13-2-4-15-57(49)76-72(50)55/h2,4,6,9,12-13,15,18,21-23,28-30,35-37,43-45,47,51,54,56,62-63,67-68,70-71,75-77,79-82,84-87H,7-8,10-11,14,16-17,19-20,24-27,31-34,38-40H2,1H3/t43-,44-,45-,47+,51-,54-,56+,62+,63+,67-,68-,70+,71+,73+,74-/m0/s1.
What are the key properties of CID 162823479?
CID 162823479 has a molecular weight of 1237.50 g/mol, XLogP of 10.04, 12 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162823479 is sourced from PubChem (CID 162823479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).