CID 163056921

C52H66O12 — CID 163056921

IUPAC—
SMILESCC(=O)c1c(C)cc2cc(C(=O)O)cc(OC3OC(CO)C4(CC5C6=C(CC=C6C6(CCCO)COCC7CC8(CCC9(CCCC9%10CCCC%10)C8)CC5C76)CO4)C(O)C3O)c2c1O
InChIInChI=1S/C52H66O12/c1-28-17-31-18-32(46(59)60)19-37(41(31)43(56)39(28)29(2)55)63-47-44(57)45(58)52(38(23-54)64-47)22-34-35-21-48(14-15-50(26-48)12-5-11-49(50)9-3-4-10-49)20-33-24-61-27-51(42(33)35,13-6-16-53)36-8-7-30(25-62-52)40(34)36/h8,17-19,33-35,38,42,44-45,47,53-54,56-58H,3-7,9-16,20-27H2,1-2H3,(H,59,60)
InChIKeyAARNSLGHBPGXDB-UHFFFAOYSA-N
MW883.09 g/mol
LogP7.32
Rot. Bonds8

About CID 163056921

CID 163056921 (PubChem CID 163056921) has the molecular formula C52H66O12 and a molecular weight of 883.09 g/mol.

Molecular Properties

Compound NameCID 163056921
PubChem CID163056921
Molecular FormulaC52H66O12
Molecular Weight883.09 g/mol
Exact Mass882.46
IUPAC Name—
SMILESCC(=O)c1c(C)cc2cc(C(=O)O)cc(OC3OC(CO)C4(CC5C6=C(CC=C6C6(CCCO)COCC7CC8(CCC9(CCCC9%10CCCC%10)C8)CC5C76)CO4)C(O)C3O)c2c1O
InChIInChI=1S/C52H66O12/c1-28-17-31-18-32(46(59)60)19-37(41(31)43(56)39(28)29(2)55)63-47-44(57)45(58)52(38(23-54)64-47)22-34-35-21-48(14-15-50(26-48)12-5-11-49(50)9-3-4-10-49)20-33-24-61-27-51(42(33)35,13-6-16-53)36-8-7-30(25-62-52)40(34)36/h8,17-19,33-35,38,42,44-45,47,53-54,56-58H,3-7,9-16,20-27H2,1-2H3,(H,59,60)
InChIKeyAARNSLGHBPGXDB-UHFFFAOYSA-N
XLogP7.32
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500883.09
LogP ≤ 57.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

CID 163012367
CID 163012367
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
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 162829160
CID 162829160
CID 163103254
CID 163103254
CID 163030674
CID 163030674
CID 163102116
CID 163102116
CID 162824906
CID 162824906
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 162835047
CID 162835047
CID 163033387
CID 163033387
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 163056921?
The IUPAC name of CID 163056921 (CID 163056921) is not available.
What is the SMILES notation for CID 163056921?
The canonical SMILES for CID 163056921 is CC(=O)c1c(C)cc2cc(C(=O)O)cc(OC3OC(CO)C4(CC5C6=C(CC=C6C6(CCCO)COCC7CC8(CCC9(CCCC9%10CCCC%10)C8)CC5C76)CO4)C(O)C3O)c2c1O.
What is the InChIKey of CID 163056921?
The InChIKey is AARNSLGHBPGXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66O12/c1-28-17-31-18-32(46(59)60)19-37(41(31)43(56)39(28)29(2)55)63-47-44(57)45(58)52(38(23-54)64-47)22-34-35-21-48(14-15-50(26-48)12-5-11-49(50)9-3-4-10-49)20-33-24-61-27-51(42(33)35,13-6-16-53)36-8-7-30(25-62-52)40(34)36/h8,17-19,33-35,38,42,44-45,47,53-54,56-58H,3-7,9-16,20-27H2,1-2H3,(H,59,60).
What are the key properties of CID 163056921?
CID 163056921 has a molecular weight of 883.09 g/mol, XLogP of 7.32, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163056921 is sourced from PubChem (CID 163056921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).