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

C27H34N2O7 — CID 3047713

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9S,10R)-17-(2-pyridin-4-ylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESO=C(O)[C@H](O)[C@@H](O)C(=O)O.Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@H](C2)N(CCc1ccncc1)CC3
InChIInChI=1S/C23H28N2O.C4H6O6/c26-19-5-4-18-15-22-20-3-1-2-9-23(20,21(18)16-19)10-14-25(22)13-8-17-6-11-24-12-7-17;5-1(3(7)8)2(6)4(9)10/h4-7,11-12,16,20,22,26H,1-3,8-10,13-15H2;1-2,5-6H,(H,7,8)(H,9,10)/t20-,22-,23+;1-,2-/m01/s1
InChIKeyZLYUUULYWWOPHJ-WRFJAVNISA-N
MW498.58 g/mol
LogP1.97
Rot. Bonds6

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

(2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9S,10R)-17-(2-pyridin-4-ylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (PubChem CID 3047713) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9S,10R)-17-(2-pyridin-4-ylethyl)-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,9S,10R)-17-(2-pyridin-4-ylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
PubChem CID3047713
Molecular FormulaC27H34N2O7
Molecular Weight498.58 g/mol
Exact Mass498.24
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9S,10R)-17-(2-pyridin-4-ylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESO=C(O)[C@H](O)[C@@H](O)C(=O)O.Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@H](C2)N(CCc1ccncc1)CC3
InChIInChI=1S/C23H28N2O.C4H6O6/c26-19-5-4-18-15-22-20-3-1-2-9-23(20,21(18)16-19)10-14-25(22)13-8-17-6-11-24-12-7-17;5-1(3(7)8)2(6)4(9)10/h4-7,11-12,16,20,22,26H,1-3,8-10,13-15H2;1-2,5-6H,(H,7,8)(H,9,10)/t20-,22-,23+;1-,2-/m01/s1
InChIKeyZLYUUULYWWOPHJ-WRFJAVNISA-N
XLogP1.97
TPSA151.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9S,10R)-17-(2-pyridin-4-ylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9S,10R)-17-(2-pyridin-4-ylethyl)-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,9S,10R)-17-(2-pyridin-4-ylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (CID 3047713) is (2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9S,10R)-17-(2-pyridin-4-ylethyl)-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,9S,10R)-17-(2-pyridin-4-ylethyl)-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,9S,10R)-17-(2-pyridin-4-ylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is O=C(O)[C@H](O)[C@@H](O)C(=O)O.Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@H](C2)N(CCc1ccncc1)CC3.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9S,10R)-17-(2-pyridin-4-ylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The InChIKey is ZLYUUULYWWOPHJ-WRFJAVNISA-N. The full InChI is InChI=1S/C23H28N2O.C4H6O6/c26-19-5-4-18-15-22-20-3-1-2-9-23(20,21(18)16-19)10-14-25(22)13-8-17-6-11-24-12-7-17;5-1(3(7)8)2(6)4(9)10/h4-7,11-12,16,20,22,26H,1-3,8-10,13-15H2;1-2,5-6H,(H,7,8)(H,9,10)/t20-,22-,23+;1-,2-/m01/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9S,10R)-17-(2-pyridin-4-ylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
(2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9S,10R)-17-(2-pyridin-4-ylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol has a molecular weight of 498.58 g/mol, XLogP of 1.97, 6 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,9S,10R)-17-(2-pyridin-4-ylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 3047713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).