CID 163102116

C65H84O13 — CID 163102116

IUPAC—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC4C(O)C5(CCCC5)CC5OC4(CC4C6=C5CC=C6C5(CCCO)COCC6CC7(CCC8(CCC9CCCC%10CCCC%10%11CCC98C%11)C7)CC4C65)C(O)C3O)c2c1O
InChIInChI=1S/C65H84O13/c1-34-47(35(2)67)52(69)49-41(51(34)68)24-36(57(73)74)25-45(49)76-58-53(70)54(71)65-28-42-43-27-59(19-21-62(31-59)18-13-39-9-5-8-38-10-6-16-61(38)20-22-64(39,62)32-61)26-37-30-75-33-63(50(37)43,17-7-23-66)44-12-11-40(48(42)44)46(78-65)29-60(14-3-4-15-60)55(72)56(65)77-58/h12,24-25,37-39,42-43,46,50,53-56,58,66,68-72H,3-11,13-23,26-33H2,1-2H3,(H,73,74)
InChIKeyHDVPNSOWXJEZMC-UHFFFAOYSA-N
MW1073.37 g/mol
LogP10.53
Rot. Bonds7

About CID 163102116

CID 163102116 (PubChem CID 163102116) has the molecular formula C65H84O13 and a molecular weight of 1073.37 g/mol.

Molecular Properties

Compound NameCID 163102116
PubChem CID163102116
Molecular FormulaC65H84O13
Molecular Weight1073.37 g/mol
Exact Mass1072.59
IUPAC Name—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC4C(O)C5(CCCC5)CC5OC4(CC4C6=C5CC=C6C5(CCCO)COCC6CC7(CCC8(CCC9CCCC%10CCCC%10%11CCC98C%11)C7)CC4C65)C(O)C3O)c2c1O
InChIInChI=1S/C65H84O13/c1-34-47(35(2)67)52(69)49-41(51(34)68)24-36(57(73)74)25-45(49)76-58-53(70)54(71)65-28-42-43-27-59(19-21-62(31-59)18-13-39-9-5-8-38-10-6-16-61(38)20-22-64(39,62)32-61)26-37-30-75-33-63(50(37)43,17-7-23-66)44-12-11-40(48(42)44)46(78-65)29-60(14-3-4-15-60)55(72)56(65)77-58/h12,24-25,37-39,42-43,46,50,53-56,58,66,68-72H,3-11,13-23,26-33H2,1-2H3,(H,73,74)
InChIKeyHDVPNSOWXJEZMC-UHFFFAOYSA-N
XLogP10.53
TPSA212.67 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001073.37
LogP ≤ 510.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 163012367
CID 163012367
CID 163070390
CID 163070390
6-acetyl-5,8-dihydroxy-7-methyl-4-[18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid
CID 163000949
CID 162840619
CID 162840619
CID 162832581
CID 162832581
6-acetyl-5-hydroxy-7-methyl-4-[(1S,2S,6R,10R,15R,18S,19R,21S,22R,23R,24S,28R)-18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid
CID 162913563
CID 163056921
CID 163056921
CID 162835047
CID 162835047
CID 162833516
CID 162833516
CID 162829160
CID 162829160
CID 163033387
CID 163033387
CID 163098904
CID 163098904

Frequently Asked Questions

What is the IUPAC name of CID 163102116?
The IUPAC name of CID 163102116 (CID 163102116) is not available.
What is the SMILES notation for CID 163102116?
The canonical SMILES for CID 163102116 is CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC4C(O)C5(CCCC5)CC5OC4(CC4C6=C5CC=C6C5(CCCO)COCC6CC7(CCC8(CCC9CCCC%10CCCC%10%11CCC98C%11)C7)CC4C65)C(O)C3O)c2c1O.
What is the InChIKey of CID 163102116?
The InChIKey is HDVPNSOWXJEZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H84O13/c1-34-47(35(2)67)52(69)49-41(51(34)68)24-36(57(73)74)25-45(49)76-58-53(70)54(71)65-28-42-43-27-59(19-21-62(31-59)18-13-39-9-5-8-38-10-6-16-61(38)20-22-64(39,62)32-61)26-37-30-75-33-63(50(37)43,17-7-23-66)44-12-11-40(48(42)44)46(78-65)29-60(14-3-4-15-60)55(72)56(65)77-58/h12,24-25,37-39,42-43,46,50,53-56,58,66,68-72H,3-11,13-23,26-33H2,1-2H3,(H,73,74).
What are the key properties of CID 163102116?
CID 163102116 has a molecular weight of 1073.37 g/mol, XLogP of 10.53, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163102116 is sourced from PubChem (CID 163102116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).