hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene-4,9,14,19,24,26,28,30,32,34-decacarboxylic acid

C45H30O20 — CID 132502050

IUPAChexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene-4,9,14,19,24,26,28,30,32,34-decacarboxylic acid
SMILESO=C(O)c1cc2c(C(=O)O)cc1Cc1cc(C(=O)O)c(cc1C(=O)O)Cc1cc(C(=O)O)c(cc1C(=O)O)Cc1cc(C(=O)O)c(cc1C(=O)O)Cc1cc(C(=O)O)c(cc1C(=O)O)C2
InChIInChI=1S/C45H30O20/c46-36(47)26-8-18-2-20-10-32(42(58)59)22(12-30(20)40(54)55)4-24-14-35(45(64)65)25(15-34(24)44(62)63)5-23-13-31(41(56)57)21(11-33(23)43(60)61)3-19-9-27(37(48)49)17(7-29(19)39(52)53)1-16(26)6-28(18)38(50)51/h6-15H,1-5H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)
InChIKeyWWLXOFVSQBHVKD-UHFFFAOYSA-N
MW890.71 g/mol
LogP4.94
Rot. Bonds10

About hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene-4,9,14,19,24,26,28,30,32,34-decacarboxylic acid

hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene-4,9,14,19,24,26,28,30,32,34-decacarboxylic acid (PubChem CID 132502050) has the molecular formula C45H30O20 and a molecular weight of 890.71 g/mol. Its IUPAC name is hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene-4,9,14,19,24,26,28,30,32,34-decacarboxylic acid.

Molecular Properties

Compound Namehexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene-4,9,14,19,24,26,28,30,32,34-decacarboxylic acid
PubChem CID132502050
Molecular FormulaC45H30O20
Molecular Weight890.71 g/mol
Exact Mass890.13
IUPAC Namehexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene-4,9,14,19,24,26,28,30,32,34-decacarboxylic acid
SMILESO=C(O)c1cc2c(C(=O)O)cc1Cc1cc(C(=O)O)c(cc1C(=O)O)Cc1cc(C(=O)O)c(cc1C(=O)O)Cc1cc(C(=O)O)c(cc1C(=O)O)Cc1cc(C(=O)O)c(cc1C(=O)O)C2
InChIInChI=1S/C45H30O20/c46-36(47)26-8-18-2-20-10-32(42(58)59)22(12-30(20)40(54)55)4-24-14-35(45(64)65)25(15-34(24)44(62)63)5-23-13-31(41(56)57)21(11-33(23)43(60)61)3-19-9-27(37(48)49)17(7-29(19)39(52)53)1-16(26)6-28(18)38(50)51/h6-15H,1-5H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)
InChIKeyWWLXOFVSQBHVKD-UHFFFAOYSA-N
XLogP4.94
TPSA373.00 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.71
LogP ≤ 54.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene-4,9,14,19,24,26,28,30,32,34-decacarboxylic acid with MolForge

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Related Compounds

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CID 4693340
6-chloro-2,3-dihydro-1H-indene-5-carboxylic acid
CID 125449044
9,10-dihydroanthracene-1-carboxylic acid
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2,7-dichloro-9H-fluorene-4-carboxylic acid
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6-methyl-2-oxo-1,3-dihydroindole-5-carboxylic acid
CID 59216572

Frequently Asked Questions

What is the IUPAC name of hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene-4,9,14,19,24,26,28,30,32,34-decacarboxylic acid?
The IUPAC name of hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene-4,9,14,19,24,26,28,30,32,34-decacarboxylic acid (CID 132502050) is hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene-4,9,14,19,24,26,28,30,32,34-decacarboxylic acid.
What is the SMILES notation for hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene-4,9,14,19,24,26,28,30,32,34-decacarboxylic acid?
The canonical SMILES for hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene-4,9,14,19,24,26,28,30,32,34-decacarboxylic acid is O=C(O)c1cc2c(C(=O)O)cc1Cc1cc(C(=O)O)c(cc1C(=O)O)Cc1cc(C(=O)O)c(cc1C(=O)O)Cc1cc(C(=O)O)c(cc1C(=O)O)Cc1cc(C(=O)O)c(cc1C(=O)O)C2.
What is the InChIKey of hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene-4,9,14,19,24,26,28,30,32,34-decacarboxylic acid?
The InChIKey is WWLXOFVSQBHVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30O20/c46-36(47)26-8-18-2-20-10-32(42(58)59)22(12-30(20)40(54)55)4-24-14-35(45(64)65)25(15-34(24)44(62)63)5-23-13-31(41(56)57)21(11-33(23)43(60)61)3-19-9-27(37(48)49)17(7-29(19)39(52)53)1-16(26)6-28(18)38(50)51/h6-15H,1-5H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65).
What are the key properties of hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene-4,9,14,19,24,26,28,30,32,34-decacarboxylic acid?
hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene-4,9,14,19,24,26,28,30,32,34-decacarboxylic acid has a molecular weight of 890.71 g/mol, XLogP of 4.94, 10 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene-4,9,14,19,24,26,28,30,32,34-decacarboxylic acid is sourced from PubChem (CID 132502050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).