(2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

C29H37NO8 — CID 5486123

About (2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

(2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (PubChem CID 5486123) has the molecular formula C29H37NO8 and a molecular weight of 527.61 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.

Molecular Properties

• Compound Name: (2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
• PubChem CID: 5486123
• Molecular Formula: C29H37NO8
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.25
• IUPAC Name: (2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
• SMILES: COc1ccc(CCN2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(O)cc24)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C25H31NO2.C4H6O6/c1-28-21-9-5-18(6-10-21)11-14-26-15-13-25-12-3-2-4-22(25)24(26)16-19-7-8-20(27)17-23(19)25;5-1(3(7)8)2(6)4(9)10/h5-10,17,22,24,27H,2-4,11-16H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t22-,24+,25+;1-,2-/m01/s1
• InChIKey: YYRAOUMHYSDVJT-CZPWWGKQSA-N
• XLogP: 2.58
• TPSA: 147.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?

The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (CID 5486123) is (2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.

What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?

The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is COc1ccc(CCN2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(O)cc24)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?

The InChIKey is YYRAOUMHYSDVJT-CZPWWGKQSA-N. The full InChI is InChI=1S/C25H31NO2.C4H6O6/c1-28-21-9-5-18(6-10-21)11-14-26-15-13-25-12-3-2-4-22(25)24(26)16-19-7-8-20(27)17-23(19)25;5-1(3(7)8)2(6)4(9)10/h5-10,17,22,24,27H,2-4,11-16H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t22-,24+,25+;1-,2-/m01/s1.

What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?

(2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol has a molecular weight of 527.61 g/mol, XLogP of 2.58, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 5486123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).