CID 163070390

C65H84N2O13 — CID 163070390

IUPAC—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC4C(O)C5(CCCC5)CC5OC4(CC4C6=C5CC=C6C5(CCCO)COCC6CC78CC4(NNC7CC4(CCC7CCCC9CCCC9%10CCC74C%10)C8)C65)C(O)C3O)c2c1O
InChIInChI=1S/C65H84N2O13/c1-33-46(34(2)69)50(71)48-40(49(33)70)22-35(56(75)76)23-43(48)78-57-51(72)53(73)65-25-42-47-39(44(80-65)26-58(14-3-4-15-58)54(74)55(65)79-57)11-12-41(47)62(17-7-21-68)32-77-28-36-24-60-29-61(27-45(60)66-67-64(42,31-60)52(36)62)18-13-38-9-5-8-37-10-6-16-59(37)19-20-63(38,61)30-59/h12,22-23,36-38,42,44-45,51-55,57,66-68,70-74H,3-11,13-21,24-32H2,1-2H3,(H,75,76)
InChIKeyRSYNMTZQZJSAKO-UHFFFAOYSA-N
MW1101.39 g/mol
LogP8.74
Rot. Bonds7

About CID 163070390

CID 163070390 (PubChem CID 163070390) has the molecular formula C65H84N2O13 and a molecular weight of 1101.39 g/mol.

Molecular Properties

Compound NameCID 163070390
PubChem CID163070390
Molecular FormulaC65H84N2O13
Molecular Weight1101.39 g/mol
Exact Mass1100.60
IUPAC Name—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC4C(O)C5(CCCC5)CC5OC4(CC4C6=C5CC=C6C5(CCCO)COCC6CC78CC4(NNC7CC4(CCC7CCCC9CCCC9%10CCC74C%10)C8)C65)C(O)C3O)c2c1O
InChIInChI=1S/C65H84N2O13/c1-33-46(34(2)69)50(71)48-40(49(33)70)22-35(56(75)76)23-43(48)78-57-51(72)53(73)65-25-42-47-39(44(80-65)26-58(14-3-4-15-58)54(74)55(65)79-57)11-12-41(47)62(17-7-21-68)32-77-28-36-24-60-29-61(27-45(60)66-67-64(42,31-60)52(36)62)18-13-38-9-5-8-37-10-6-16-59(37)19-20-63(38,61)30-59/h12,22-23,36-38,42,44-45,51-55,57,66-68,70-74H,3-11,13-21,24-32H2,1-2H3,(H,75,76)
InChIKeyRSYNMTZQZJSAKO-UHFFFAOYSA-N
XLogP8.74
TPSA236.73 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001101.39
LogP ≤ 58.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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CID 162840619
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CID 162833516
CID 162833516
CID 163030674
CID 163030674
CID 163088697
CID 163088697
CID 163033387
CID 163033387
CID 162829160
CID 162829160
CID 163012367
CID 163012367
CID 163098904
CID 163098904
6-acetyl-5-hydroxy-7-methyl-4-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid
CID 162841130

Frequently Asked Questions

What is the IUPAC name of CID 163070390?
The IUPAC name of CID 163070390 (CID 163070390) is not available.
What is the SMILES notation for CID 163070390?
The canonical SMILES for CID 163070390 is CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC4C(O)C5(CCCC5)CC5OC4(CC4C6=C5CC=C6C5(CCCO)COCC6CC78CC4(NNC7CC4(CCC7CCCC9CCCC9%10CCC74C%10)C8)C65)C(O)C3O)c2c1O.
What is the InChIKey of CID 163070390?
The InChIKey is RSYNMTZQZJSAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H84N2O13/c1-33-46(34(2)69)50(71)48-40(49(33)70)22-35(56(75)76)23-43(48)78-57-51(72)53(73)65-25-42-47-39(44(80-65)26-58(14-3-4-15-58)54(74)55(65)79-57)11-12-41(47)62(17-7-21-68)32-77-28-36-24-60-29-61(27-45(60)66-67-64(42,31-60)52(36)62)18-13-38-9-5-8-37-10-6-16-59(37)19-20-63(38,61)30-59/h12,22-23,36-38,42,44-45,51-55,57,66-68,70-74H,3-11,13-21,24-32H2,1-2H3,(H,75,76).
What are the key properties of CID 163070390?
CID 163070390 has a molecular weight of 1101.39 g/mol, XLogP of 8.74, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163070390 is sourced from PubChem (CID 163070390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).