(2S)-2-hydroxybutanedioic acid;(2E,9R)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol

C23H27NO6 — CID 25094226

IUPAC(2S)-2-hydroxybutanedioic acid;(2E,9R)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol
SMILESCNCC/C=C1\c2ccccc2C[C@@H](O)c2ccccc21.O=C(O)C[C@H](O)C(=O)O
InChIInChI=1S/C19H21NO.C4H6O5/c1-20-12-6-11-16-15-8-3-2-7-14(15)13-19(21)18-10-5-4-9-17(16)18;5-2(4(8)9)1-3(6)7/h2-5,7-11,19-21H,6,12-13H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)/b16-11+;/t19-;2-/m10/s1
InChIKeyZMVMUCDJNCSEIH-IKNNCMSNSA-N
MW413.47 g/mol
LogP2.22
Rot. Bonds6

About (2S)-2-hydroxybutanedioic acid;(2E,9R)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol

(2S)-2-hydroxybutanedioic acid;(2E,9R)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol (PubChem CID 25094226) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2S)-2-hydroxybutanedioic acid;(2E,9R)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol.

Molecular Properties

Compound Name(2S)-2-hydroxybutanedioic acid;(2E,9R)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol
PubChem CID25094226
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(2S)-2-hydroxybutanedioic acid;(2E,9R)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol
SMILESCNCC/C=C1\c2ccccc2C[C@@H](O)c2ccccc21.O=C(O)C[C@H](O)C(=O)O
InChIInChI=1S/C19H21NO.C4H6O5/c1-20-12-6-11-16-15-8-3-2-7-14(15)13-19(21)18-10-5-4-9-17(16)18;5-2(4(8)9)1-3(6)7/h2-5,7-11,19-21H,6,12-13H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)/b16-11+;/t19-;2-/m10/s1
InChIKeyZMVMUCDJNCSEIH-IKNNCMSNSA-N
XLogP2.22
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-hydroxybutanedioic acid;(2E,9R)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxybutanedioic acid;(2E,9R)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol?
The IUPAC name of (2S)-2-hydroxybutanedioic acid;(2E,9R)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol (CID 25094226) is (2S)-2-hydroxybutanedioic acid;(2E,9R)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol.
What is the SMILES notation for (2S)-2-hydroxybutanedioic acid;(2E,9R)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol?
The canonical SMILES for (2S)-2-hydroxybutanedioic acid;(2E,9R)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol is CNCC/C=C1\c2ccccc2C[C@@H](O)c2ccccc21.O=C(O)C[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxybutanedioic acid;(2E,9R)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol?
The InChIKey is ZMVMUCDJNCSEIH-IKNNCMSNSA-N. The full InChI is InChI=1S/C19H21NO.C4H6O5/c1-20-12-6-11-16-15-8-3-2-7-14(15)13-19(21)18-10-5-4-9-17(16)18;5-2(4(8)9)1-3(6)7/h2-5,7-11,19-21H,6,12-13H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)/b16-11+;/t19-;2-/m10/s1.
What are the key properties of (2S)-2-hydroxybutanedioic acid;(2E,9R)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol?
(2S)-2-hydroxybutanedioic acid;(2E,9R)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol has a molecular weight of 413.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxybutanedioic acid;(2E,9R)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol is sourced from PubChem (CID 25094226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).