CID 162827910

C71H78N4O11 — CID 162827910

IUPAC—
SMILESCOc1cc2c(cc1O)C1=C[C@H]3C[C@@]4(CC[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](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/t42-,43+,45+,47-,50-,53-,55+,61+,65-,67-,68+,70-,71+/m1/s1
InChIKeyRPWPMOGQZQMJHG-WRJTUZLVSA-N
MW1163.42 g/mol
LogP11.07
Rot. Bonds9

About CID 162827910

CID 162827910 (PubChem CID 162827910) has the molecular formula C71H78N4O11 and a molecular weight of 1163.42 g/mol.

Molecular Properties

Compound NameCID 162827910
PubChem CID162827910
Molecular FormulaC71H78N4O11
Molecular Weight1163.42 g/mol
Exact Mass1162.57
IUPAC Name—
SMILESCOc1cc2c(cc1O)C1=C[C@H]3C[C@@]4(CC[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](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/t42-,43+,45+,47-,50-,53-,55+,61+,65-,67-,68+,70-,71+/m1/s1
InChIKeyRPWPMOGQZQMJHG-WRJTUZLVSA-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 162827910?
The IUPAC name of CID 162827910 (CID 162827910) is not available.
What is the SMILES notation for CID 162827910?
The canonical SMILES for CID 162827910 is COc1cc2c(cc1O)C1=C[C@H]3C[C@@]4(CC[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](CCc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21.
What is the InChIKey of CID 162827910?
The InChIKey is RPWPMOGQZQMJHG-WRJTUZLVSA-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/t42-,43+,45+,47-,50-,53-,55+,61+,65-,67-,68+,70-,71+/m1/s1.
What are the key properties of CID 162827910?
CID 162827910 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 162827910 is sourced from PubChem (CID 162827910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).