CID 163012367

C62H80O13 — CID 163012367

IUPAC—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)C5(CCCC5)C[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@]5(CCCO)COC[C@@H]6C[C@@]7(CC[C@@]8(CCC[C@]89CCC8(CCCC8)C9)C7)C[C@H]4[C@H]65)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C62H80O13/c1-33-44(34(2)64)49(66)46-38(48(33)65)23-35(54(70)71)24-42(46)73-55-50(67)51(68)62-27-39-40-26-57(19-21-60(31-57)16-7-15-59(60)20-18-56(30-59)11-3-4-12-56)25-36-29-72-32-61(47(36)40,17-8-22-63)41-10-9-37(45(39)41)43(75-62)28-58(13-5-6-14-58)52(69)53(62)74-55/h10,23-24,36,39-40,43,47,50-53,55,63,65-69H,3-9,11-22,25-32H2,1-2H3,(H,70,71)/t36-,39-,40+,43+,47-,50+,51+,52-,53+,55+,57-,59+,60-,61-,62-/m0/s1
InChIKeyLQHMOTJDYJJDGW-ZPGXIYRLSA-N
MW1033.31 g/mol
LogP9.90
Rot. Bonds7

About CID 163012367

CID 163012367 (PubChem CID 163012367) has the molecular formula C62H80O13 and a molecular weight of 1033.31 g/mol.

Molecular Properties

Compound NameCID 163012367
PubChem CID163012367
Molecular FormulaC62H80O13
Molecular Weight1033.31 g/mol
Exact Mass1032.56
IUPAC Name—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)C5(CCCC5)C[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@]5(CCCO)COC[C@@H]6C[C@@]7(CC[C@@]8(CCC[C@]89CCC8(CCCC8)C9)C7)C[C@H]4[C@H]65)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C62H80O13/c1-33-44(34(2)64)49(66)46-38(48(33)65)23-35(54(70)71)24-42(46)73-55-50(67)51(68)62-27-39-40-26-57(19-21-60(31-57)16-7-15-59(60)20-18-56(30-59)11-3-4-12-56)25-36-29-72-32-61(47(36)40,17-8-22-63)41-10-9-37(45(39)41)43(75-62)28-58(13-5-6-14-58)52(69)53(62)74-55/h10,23-24,36,39-40,43,47,50-53,55,63,65-69H,3-9,11-22,25-32H2,1-2H3,(H,70,71)/t36-,39-,40+,43+,47-,50+,51+,52-,53+,55+,57-,59+,60-,61-,62-/m0/s1
InChIKeyLQHMOTJDYJJDGW-ZPGXIYRLSA-N
XLogP9.90
TPSA212.67 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001033.31
LogP ≤ 59.90
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 163102116
CID 163102116
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 162832581
CID 162832581
CID 162840619
CID 162840619
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 163070390
CID 163070390
CID 162829160
CID 162829160
CID 163030674
CID 163030674
CID 163098153
CID 163098153
CID 162833516
CID 162833516
CID 163033387
CID 163033387

Frequently Asked Questions

What is the IUPAC name of CID 163012367?
The IUPAC name of CID 163012367 (CID 163012367) is not available.
What is the SMILES notation for CID 163012367?
The canonical SMILES for CID 163012367 is CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)C5(CCCC5)C[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@]5(CCCO)COC[C@@H]6C[C@@]7(CC[C@@]8(CCC[C@]89CCC8(CCCC8)C9)C7)C[C@H]4[C@H]65)[C@H](O)[C@H]3O)c2c1O.
What is the InChIKey of CID 163012367?
The InChIKey is LQHMOTJDYJJDGW-ZPGXIYRLSA-N. The full InChI is InChI=1S/C62H80O13/c1-33-44(34(2)64)49(66)46-38(48(33)65)23-35(54(70)71)24-42(46)73-55-50(67)51(68)62-27-39-40-26-57(19-21-60(31-57)16-7-15-59(60)20-18-56(30-59)11-3-4-12-56)25-36-29-72-32-61(47(36)40,17-8-22-63)41-10-9-37(45(39)41)43(75-62)28-58(13-5-6-14-58)52(69)53(62)74-55/h10,23-24,36,39-40,43,47,50-53,55,63,65-69H,3-9,11-22,25-32H2,1-2H3,(H,70,71)/t36-,39-,40+,43+,47-,50+,51+,52-,53+,55+,57-,59+,60-,61-,62-/m0/s1.
What are the key properties of CID 163012367?
CID 163012367 has a molecular weight of 1033.31 g/mol, XLogP of 9.90, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163012367 is sourced from PubChem (CID 163012367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).