(3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol

C20H35NO9 — CID 157147480

IUPAC(3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
SMILESC=C(CCC1O[C@@H]2OC3C(CO)O[C@H](OCCCCC1[C@H](O)C2O)C(O)[C@H]3O)NC
InChIInChI=1S/C20H35NO9/c1-10(21-2)6-7-12-11-5-3-4-8-27-19-17(26)15(24)18(13(9-22)29-19)30-20(28-12)16(25)14(11)23/h11-26H,1,3-9H2,2H3/t11?,12?,13?,14-,15+,16?,17?,18?,19-,20+/m0/s1
InChIKeyHITZNUGWRJMOTR-FQJKRUFUSA-N
MW433.50 g/mol
LogP-1.41
Rot. Bonds5

About (3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol

(3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol (PubChem CID 157147480) has the molecular formula C20H35NO9 and a molecular weight of 433.50 g/mol. Its IUPAC name is (3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol.

Molecular Properties

Compound Name(3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
PubChem CID157147480
Molecular FormulaC20H35NO9
Molecular Weight433.50 g/mol
Exact Mass433.23
IUPAC Name(3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
SMILESC=C(CCC1O[C@@H]2OC3C(CO)O[C@H](OCCCCC1[C@H](O)C2O)C(O)[C@H]3O)NC
InChIInChI=1S/C20H35NO9/c1-10(21-2)6-7-12-11-5-3-4-8-27-19-17(26)15(24)18(13(9-22)29-19)30-20(28-12)16(25)14(11)23/h11-26H,1,3-9H2,2H3/t11?,12?,13?,14-,15+,16?,17?,18?,19-,20+/m0/s1
InChIKeyHITZNUGWRJMOTR-FQJKRUFUSA-N
XLogP-1.41
TPSA150.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 5-1.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol 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 (3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol?
The IUPAC name of (3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol (CID 157147480) is (3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol.
What is the SMILES notation for (3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol?
The canonical SMILES for (3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol is C=C(CCC1O[C@@H]2OC3C(CO)O[C@H](OCCCCC1[C@H](O)C2O)C(O)[C@H]3O)NC.
What is the InChIKey of (3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol?
The InChIKey is HITZNUGWRJMOTR-FQJKRUFUSA-N. The full InChI is InChI=1S/C20H35NO9/c1-10(21-2)6-7-12-11-5-3-4-8-27-19-17(26)15(24)18(13(9-22)29-19)30-20(28-12)16(25)14(11)23/h11-26H,1,3-9H2,2H3/t11?,12?,13?,14-,15+,16?,17?,18?,19-,20+/m0/s1.
What are the key properties of (3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol?
(3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol has a molecular weight of 433.50 g/mol, XLogP of -1.41, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol is sourced from PubChem (CID 157147480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).