CID 163088697

C53H66N2O12 — CID 163088697

IUPAC—
SMILESCC(=O)c1c(C)cc2cc(C(=O)O)cc(OC3OC4C(O)CCC5OC4(CC4C6=C5CC=C6C5(CCO)COCC6CC78CC4(NNC7CC4(CCCC47CCCC7)C8)C65)C(O)C3O)c2c1O
InChIInChI=1S/C53H66N2O12/c1-26-16-28-17-29(46(62)63)18-36(39(28)41(59)38(26)27(2)57)65-47-42(60)44(61)53-20-33-40-31(35(67-53)9-8-34(58)45(53)66-47)6-7-32(40)51(14-15-56)25-64-22-30-19-48-23-50(13-5-12-49(50)10-3-4-11-49)21-37(48)54-55-52(33,24-48)43(30)51/h7,16-18,30,33-35,37,42-45,47,54-56,58-61H,3-6,8-15,19-25H2,1-2H3,(H,62,63)
InChIKeyCJNVYMPBXQYUDJ-UHFFFAOYSA-N
MW923.11 g/mol
LogP5.67
Rot. Bonds6

About CID 163088697

CID 163088697 (PubChem CID 163088697) has the molecular formula C53H66N2O12 and a molecular weight of 923.11 g/mol.

Molecular Properties

Compound NameCID 163088697
PubChem CID163088697
Molecular FormulaC53H66N2O12
Molecular Weight923.11 g/mol
Exact Mass922.46
IUPAC Name—
SMILESCC(=O)c1c(C)cc2cc(C(=O)O)cc(OC3OC4C(O)CCC5OC4(CC4C6=C5CC=C6C5(CCO)COCC6CC78CC4(NNC7CC4(CCCC47CCCC7)C8)C65)C(O)C3O)c2c1O
InChIInChI=1S/C53H66N2O12/c1-26-16-28-17-29(46(62)63)18-36(39(28)41(59)38(26)27(2)57)65-47-42(60)44(61)53-20-33-40-31(35(67-53)9-8-34(58)45(53)66-47)6-7-32(40)51(14-15-56)25-64-22-30-19-48-23-50(13-5-12-49(50)10-3-4-11-49)21-37(48)54-55-52(33,24-48)43(30)51/h7,16-18,30,33-35,37,42-45,47,54-56,58-61H,3-6,8-15,19-25H2,1-2H3,(H,62,63)
InChIKeyCJNVYMPBXQYUDJ-UHFFFAOYSA-N
XLogP5.67
TPSA216.50 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500923.11
LogP ≤ 55.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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Related Compounds

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
CID 162832581
CID 162832581
CID 163070390
CID 163070390
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
6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid
CID 163099627
CID 163030674
CID 163030674
CID 162840619
CID 162840619
CID 162829160
CID 162829160
CID 162835047
CID 162835047
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 163033387
CID 163033387
CID 162833516
CID 162833516

Frequently Asked Questions

What is the IUPAC name of CID 163088697?
The IUPAC name of CID 163088697 (CID 163088697) is not available.
What is the SMILES notation for CID 163088697?
The canonical SMILES for CID 163088697 is CC(=O)c1c(C)cc2cc(C(=O)O)cc(OC3OC4C(O)CCC5OC4(CC4C6=C5CC=C6C5(CCO)COCC6CC78CC4(NNC7CC4(CCCC47CCCC7)C8)C65)C(O)C3O)c2c1O.
What is the InChIKey of CID 163088697?
The InChIKey is CJNVYMPBXQYUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66N2O12/c1-26-16-28-17-29(46(62)63)18-36(39(28)41(59)38(26)27(2)57)65-47-42(60)44(61)53-20-33-40-31(35(67-53)9-8-34(58)45(53)66-47)6-7-32(40)51(14-15-56)25-64-22-30-19-48-23-50(13-5-12-49(50)10-3-4-11-49)21-37(48)54-55-52(33,24-48)43(30)51/h7,16-18,30,33-35,37,42-45,47,54-56,58-61H,3-6,8-15,19-25H2,1-2H3,(H,62,63).
What are the key properties of CID 163088697?
CID 163088697 has a molecular weight of 923.11 g/mol, XLogP of 5.67, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163088697 is sourced from PubChem (CID 163088697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).