2-[2,6-dihydroxy-4-[[(2R,6S,8R)-9-[(4-hydroxybenzoyl)amino]-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid

C32H29NO10 — CID 6326402

IUPAC2-[2,6-dihydroxy-4-[[(2R,6S,8R)-9-[(4-hydroxybenzoyl)amino]-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid
SMILESO=C(NC1C2CC([C@H]1OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)[C@H]1CCC[C@@H]21)c1ccc(O)cc1
InChIInChI=1S/C32H29NO10/c34-16-9-7-14(8-10-16)30(39)33-27-20-13-21(18-4-1-3-17(18)20)29(27)43-32(42)15-11-23(36)26(24(37)12-15)28(38)25-19(31(40)41)5-2-6-22(25)35/h2,5-12,17-18,20-21,27,29,34-37H,1,3-4,13H2,(H,33,39)(H,40,41)/t17-,18+,20?,21?,27?,29-/m1/s1
InChIKeySSMSJTVEHMWTFZ-FWVADCLLSA-N
MW587.58 g/mol
LogP3.83
Rot. Bonds7

About 2-[2,6-dihydroxy-4-[[(2R,6S,8R)-9-[(4-hydroxybenzoyl)amino]-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid

2-[2,6-dihydroxy-4-[[(2R,6S,8R)-9-[(4-hydroxybenzoyl)amino]-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid (PubChem CID 6326402) has the molecular formula C32H29NO10 and a molecular weight of 587.58 g/mol. Its IUPAC name is 2-[2,6-dihydroxy-4-[[(2R,6S,8R)-9-[(4-hydroxybenzoyl)amino]-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[2,6-dihydroxy-4-[[(2R,6S,8R)-9-[(4-hydroxybenzoyl)amino]-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid
PubChem CID6326402
Molecular FormulaC32H29NO10
Molecular Weight587.58 g/mol
Exact Mass587.18
IUPAC Name2-[2,6-dihydroxy-4-[[(2R,6S,8R)-9-[(4-hydroxybenzoyl)amino]-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid
SMILESO=C(NC1C2CC([C@H]1OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)[C@H]1CCC[C@@H]21)c1ccc(O)cc1
InChIInChI=1S/C32H29NO10/c34-16-9-7-14(8-10-16)30(39)33-27-20-13-21(18-4-1-3-17(18)20)29(27)43-32(42)15-11-23(36)26(24(37)12-15)28(38)25-19(31(40)41)5-2-6-22(25)35/h2,5-12,17-18,20-21,27,29,34-37H,1,3-4,13H2,(H,33,39)(H,40,41)/t17-,18+,20?,21?,27?,29-/m1/s1
InChIKeySSMSJTVEHMWTFZ-FWVADCLLSA-N
XLogP3.83
TPSA190.69 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.58
LogP ≤ 53.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[2,6-dihydroxy-4-[[(2R,6S,8R)-9-[(4-hydroxybenzoyl)amino]-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid with MolForge

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Related Compounds

2-[2,6-dihydroxy-4-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid
CID 5327925
2-[4-[(1R,2R,4R)-4-(aminomethyl)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid
CID 10769011
2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
CID 171932615
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate
CID 5328013
2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
CID 67841799
2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 118506667
2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 67791680
methyl 2-[2,6-dihydroxy-4-[[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate
CID 57050302
methyl 2-[2,6-dihydroxy-4-[[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate
CID 67792684
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(methanesulfonamido)benzoyl]benzoate
CID 5327995
1-O-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-methoxycarbonylpyrrolidin-3-yl] 3-O-methyl 5-hydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzene-1,3-dicarboxylate
CID 67816115
[(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate
CID 59082227

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dihydroxy-4-[[(2R,6S,8R)-9-[(4-hydroxybenzoyl)amino]-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid?
The IUPAC name of 2-[2,6-dihydroxy-4-[[(2R,6S,8R)-9-[(4-hydroxybenzoyl)amino]-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid (CID 6326402) is 2-[2,6-dihydroxy-4-[[(2R,6S,8R)-9-[(4-hydroxybenzoyl)amino]-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 2-[2,6-dihydroxy-4-[[(2R,6S,8R)-9-[(4-hydroxybenzoyl)amino]-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid?
The canonical SMILES for 2-[2,6-dihydroxy-4-[[(2R,6S,8R)-9-[(4-hydroxybenzoyl)amino]-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid is O=C(NC1C2CC([C@H]1OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)[C@H]1CCC[C@@H]21)c1ccc(O)cc1.
What is the InChIKey of 2-[2,6-dihydroxy-4-[[(2R,6S,8R)-9-[(4-hydroxybenzoyl)amino]-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid?
The InChIKey is SSMSJTVEHMWTFZ-FWVADCLLSA-N. The full InChI is InChI=1S/C32H29NO10/c34-16-9-7-14(8-10-16)30(39)33-27-20-13-21(18-4-1-3-17(18)20)29(27)43-32(42)15-11-23(36)26(24(37)12-15)28(38)25-19(31(40)41)5-2-6-22(25)35/h2,5-12,17-18,20-21,27,29,34-37H,1,3-4,13H2,(H,33,39)(H,40,41)/t17-,18+,20?,21?,27?,29-/m1/s1.
What are the key properties of 2-[2,6-dihydroxy-4-[[(2R,6S,8R)-9-[(4-hydroxybenzoyl)amino]-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid?
2-[2,6-dihydroxy-4-[[(2R,6S,8R)-9-[(4-hydroxybenzoyl)amino]-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid has a molecular weight of 587.58 g/mol, XLogP of 3.83, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dihydroxy-4-[[(2R,6S,8R)-9-[(4-hydroxybenzoyl)amino]-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 6326402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).