(1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid

C30H20O4 — CID 11597449

IUPAC(1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@H]1c3ccccc3[C@@H]2[C@@H]2c3ccccc3[C@H]1c1cc(C(=O)O)ccc12
InChIInChI=1S/C30H20O4/c31-29(32)15-9-11-21-23(13-15)27-19-7-3-1-5-17(19)25(21)26-18-6-2-4-8-20(18)28(27)24-14-16(30(33)34)10-12-22(24)26/h1-14,25-28H,(H,31,32)(H,33,34)/t25-,26+,27+,28-
InChIKeyLORHINMAIHJKTR-KXSOJQAOSA-N
MW444.49 g/mol
LogP5.95
Rot. Bonds2

About (1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid

(1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid (PubChem CID 11597449) has the molecular formula C30H20O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is (1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid
PubChem CID11597449
Molecular FormulaC30H20O4
Molecular Weight444.49 g/mol
Exact Mass444.14
IUPAC Name(1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@H]1c3ccccc3[C@@H]2[C@@H]2c3ccccc3[C@H]1c1cc(C(=O)O)ccc12
InChIInChI=1S/C30H20O4/c31-29(32)15-9-11-21-23(13-15)27-19-7-3-1-5-17(19)25(21)26-18-6-2-4-8-20(18)28(27)24-14-16(30(33)34)10-12-22(24)26/h1-14,25-28H,(H,31,32)(H,33,34)/t25-,26+,27+,28-
InChIKeyLORHINMAIHJKTR-KXSOJQAOSA-N
XLogP5.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid with MolForge

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Related Compounds

heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid
CID 132821383
(1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid
CID 102582744
(1R,8R)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid
CID 101172499
(1R,2S,13R,14S)-heptacyclo[12.6.6.22,13.03,12.05,10.015,20.021,26]octacosa-3(12),4,6,8,10,15(20),16,18,21,23,25,27-dodecaene-7,17-dicarboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid?
The IUPAC name of (1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid (CID 11597449) is (1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid.
What is the SMILES notation for (1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid?
The canonical SMILES for (1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid is O=C(O)c1ccc2c(c1)[C@H]1c3ccccc3[C@@H]2[C@@H]2c3ccccc3[C@H]1c1cc(C(=O)O)ccc12.
What is the InChIKey of (1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid?
The InChIKey is LORHINMAIHJKTR-KXSOJQAOSA-N. The full InChI is InChI=1S/C30H20O4/c31-29(32)15-9-11-21-23(13-15)27-19-7-3-1-5-17(19)25(21)26-18-6-2-4-8-20(18)28(27)24-14-16(30(33)34)10-12-22(24)26/h1-14,25-28H,(H,31,32)(H,33,34)/t25-,26+,27+,28-.
What are the key properties of (1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid?
(1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid has a molecular weight of 444.49 g/mol, XLogP of 5.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid is sourced from PubChem (CID 11597449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).