CID 162827538

C72H78N4O13 — CID 162827538

IUPAC—
SMILESCOc1cc2c(cc1O)C1=C[C@H]3C[C@@]4(C[C@@]5(C[C@@H]4C=O)N[C@@H]([C@H](C)O)C[C@H]4CCc6ccc(O)cc6-c6cc7[nH]ccc7n6[C@H]45)[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/C72H78N4O13/c1-38(79)57-26-41-13-12-40-14-15-44(80)27-50(40)60-33-58-59(19-20-73-58)76(60)70(41)72(75-57)35-43(36-78)71(37-72)34-42-25-54-51-31-63(85)64(87-2)32-52(51)53(68(42)49-17-16-45(81)29-55(49)71)28-46(82)30-66(62(84)23-39-11-18-61(83)65(24-39)88-22-21-77)89-67(86)10-6-4-8-48-47-7-3-5-9-56(47)74-69(48)54/h3,5,7,9,11,14-15,18-20,24-25,27,31-33,36,38,41-43,45,49,53,55,57,62,66,68,70,73-75,77,79-81,83-85H,8,10,12-13,16-17,21-23,26,28-30,34-35,37H2,1-2H3/t38-,41+,42-,43+,45+,49+,53+,55-,57+,62+,66-,68+,70+,71-,72+/m0/s1
InChIKeyQVRRWOMCZUHUOT-ZGLQJNNNSA-N
MW1207.43 g/mol
LogP9.25
Rot. Bonds9

About CID 162827538

CID 162827538 (PubChem CID 162827538) has the molecular formula C72H78N4O13 and a molecular weight of 1207.43 g/mol.

Molecular Properties

Compound NameCID 162827538
PubChem CID162827538
Molecular FormulaC72H78N4O13
Molecular Weight1207.43 g/mol
Exact Mass1206.56
IUPAC Name—
SMILESCOc1cc2c(cc1O)C1=C[C@H]3C[C@@]4(C[C@@]5(C[C@@H]4C=O)N[C@@H]([C@H](C)O)C[C@H]4CCc6ccc(O)cc6-c6cc7[nH]ccc7n6[C@H]45)[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/C72H78N4O13/c1-38(79)57-26-41-13-12-40-14-15-44(80)27-50(40)60-33-58-59(19-20-73-58)76(60)70(41)72(75-57)35-43(36-78)71(37-72)34-42-25-54-51-31-63(85)64(87-2)32-52(51)53(68(42)49-17-16-45(81)29-55(49)71)28-46(82)30-66(62(84)23-39-11-18-61(83)65(24-39)88-22-21-77)89-67(86)10-6-4-8-48-47-7-3-5-9-56(47)74-69(48)54/h3,5,7,9,11,14-15,18-20,24-25,27,31-33,36,38,41-43,45,49,53,55,57,62,66,68,70,73-75,77,79-81,83-85H,8,10,12-13,16-17,21-23,26,28-30,34-35,37H2,1-2H3/t38-,41+,42-,43+,45+,49+,53+,55-,57+,62+,66-,68+,70+,71-,72+/m0/s1
InChIKeyQVRRWOMCZUHUOT-ZGLQJNNNSA-N
XLogP9.25
TPSA269.05 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001207.43
LogP ≤ 59.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162827538?
The IUPAC name of CID 162827538 (CID 162827538) is not available.
What is the SMILES notation for CID 162827538?
The canonical SMILES for CID 162827538 is COc1cc2c(cc1O)C1=C[C@H]3C[C@@]4(C[C@@]5(C[C@@H]4C=O)N[C@@H]([C@H](C)O)C[C@H]4CCc6ccc(O)cc6-c6cc7[nH]ccc7n6[C@H]45)[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 162827538?
The InChIKey is QVRRWOMCZUHUOT-ZGLQJNNNSA-N. The full InChI is InChI=1S/C72H78N4O13/c1-38(79)57-26-41-13-12-40-14-15-44(80)27-50(40)60-33-58-59(19-20-73-58)76(60)70(41)72(75-57)35-43(36-78)71(37-72)34-42-25-54-51-31-63(85)64(87-2)32-52(51)53(68(42)49-17-16-45(81)29-55(49)71)28-46(82)30-66(62(84)23-39-11-18-61(83)65(24-39)88-22-21-77)89-67(86)10-6-4-8-48-47-7-3-5-9-56(47)74-69(48)54/h3,5,7,9,11,14-15,18-20,24-25,27,31-33,36,38,41-43,45,49,53,55,57,62,66,68,70,73-75,77,79-81,83-85H,8,10,12-13,16-17,21-23,26,28-30,34-35,37H2,1-2H3/t38-,41+,42-,43+,45+,49+,53+,55-,57+,62+,66-,68+,70+,71-,72+/m0/s1.
What are the key properties of CID 162827538?
CID 162827538 has a molecular weight of 1207.43 g/mol, XLogP of 9.25, 9 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162827538 is sourced from PubChem (CID 162827538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).