CID 162832581

C78H104N2O13 — CID 162832581

IUPAC—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC4C(O)C5(CCCC5)CC5OC4(CC4C6=C5CC=C6C5(CCCO)COCC6CC78CC4(NNC7CC4(C8)CC7(CC48CCC4(CCCC4)C8)CC4(CCCC48CCCC8)CC74CCCC4)C65)C(O)C3O)c2c1O
InChIInChI=1S/C78H104N2O13/c1-44-55(45(2)82)59(84)57-49(58(44)83)29-46(65(88)89)30-52(57)91-66-60(85)62(86)78-32-51-56-48(53(93-78)33-68(17-5-6-18-68)63(87)64(78)92-66)13-14-50(56)76(25-12-28-81)43-90-35-47-31-69-37-74(34-54(69)79-80-77(51,38-69)61(47)76)42-75(41-73(74)27-26-67(36-73)15-3-4-16-67)40-72(39-71(75)21-9-10-22-71)24-11-23-70(72)19-7-8-20-70/h14,29-30,47,51,53-54,60-64,66,79-81,83-87H,3-13,15-28,31-43H2,1-2H3,(H,88,89)
InChIKeyGFTWDWCRMIJAEX-UHFFFAOYSA-N
MW1277.69 g/mol
LogP12.79
Rot. Bonds7

About CID 162832581

CID 162832581 (PubChem CID 162832581) has the molecular formula C78H104N2O13 and a molecular weight of 1277.69 g/mol.

Molecular Properties

Compound NameCID 162832581
PubChem CID162832581
Molecular FormulaC78H104N2O13
Molecular Weight1277.69 g/mol
Exact Mass1276.75
IUPAC Name—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC4C(O)C5(CCCC5)CC5OC4(CC4C6=C5CC=C6C5(CCCO)COCC6CC78CC4(NNC7CC4(C8)CC7(CC48CCC4(CCCC4)C8)CC4(CCCC48CCCC8)CC74CCCC4)C65)C(O)C3O)c2c1O
InChIInChI=1S/C78H104N2O13/c1-44-55(45(2)82)59(84)57-49(58(44)83)29-46(65(88)89)30-52(57)91-66-60(85)62(86)78-32-51-56-48(53(93-78)33-68(17-5-6-18-68)63(87)64(78)92-66)13-14-50(56)76(25-12-28-81)43-90-35-47-31-69-37-74(34-54(69)79-80-77(51,38-69)61(47)76)42-75(41-73(74)27-26-67(36-73)15-3-4-16-67)40-72(39-71(75)21-9-10-22-71)24-11-23-70(72)19-7-8-20-70/h14,29-30,47,51,53-54,60-64,66,79-81,83-87H,3-13,15-28,31-43H2,1-2H3,(H,88,89)
InChIKeyGFTWDWCRMIJAEX-UHFFFAOYSA-N
XLogP12.79
TPSA236.73 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001277.69
LogP ≤ 512.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162832581?
The IUPAC name of CID 162832581 (CID 162832581) is not available.
What is the SMILES notation for CID 162832581?
The canonical SMILES for CID 162832581 is CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC4C(O)C5(CCCC5)CC5OC4(CC4C6=C5CC=C6C5(CCCO)COCC6CC78CC4(NNC7CC4(C8)CC7(CC48CCC4(CCCC4)C8)CC4(CCCC48CCCC8)CC74CCCC4)C65)C(O)C3O)c2c1O.
What is the InChIKey of CID 162832581?
The InChIKey is GFTWDWCRMIJAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H104N2O13/c1-44-55(45(2)82)59(84)57-49(58(44)83)29-46(65(88)89)30-52(57)91-66-60(85)62(86)78-32-51-56-48(53(93-78)33-68(17-5-6-18-68)63(87)64(78)92-66)13-14-50(56)76(25-12-28-81)43-90-35-47-31-69-37-74(34-54(69)79-80-77(51,38-69)61(47)76)42-75(41-73(74)27-26-67(36-73)15-3-4-16-67)40-72(39-71(75)21-9-10-22-71)24-11-23-70(72)19-7-8-20-70/h14,29-30,47,51,53-54,60-64,66,79-81,83-87H,3-13,15-28,31-43H2,1-2H3,(H,88,89).
What are the key properties of CID 162832581?
CID 162832581 has a molecular weight of 1277.69 g/mol, XLogP of 12.79, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162832581 is sourced from PubChem (CID 162832581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).