(3R,13S,16R,18S)-5-(hydroxymethyl)-15-(propylsulfanylmethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecane-16,17,18,19-tetrol

C20H36O9S — CID 70949004

IUPAC(3R,13S,16R,18S)-5-(hydroxymethyl)-15-(propylsulfanylmethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecane-16,17,18,19-tetrol
SMILESCCCSCC1O[C@@H]2OCCCCCC3C(CO)O[C@H](OC1[C@H](O)C2O)C(O)[C@H]3O
InChIInChI=1S/C20H36O9S/c1-2-8-30-10-13-18-15(23)17(25)19(28-13)26-7-5-3-4-6-11-12(9-21)27-20(29-18)16(24)14(11)22/h11-25H,2-10H2,1H3/t11?,12?,13?,14-,15+,16?,17?,18?,19-,20+/m0/s1
InChIKeyNOUGTCPYJWLOJW-FQJKRUFUSA-N
MW452.57 g/mol
LogP-0.39
Rot. Bonds5

About (3R,13S,16R,18S)-5-(hydroxymethyl)-15-(propylsulfanylmethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecane-16,17,18,19-tetrol

(3R,13S,16R,18S)-5-(hydroxymethyl)-15-(propylsulfanylmethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecane-16,17,18,19-tetrol (PubChem CID 70949004) has the molecular formula C20H36O9S and a molecular weight of 452.57 g/mol. Its IUPAC name is (3R,13S,16R,18S)-5-(hydroxymethyl)-15-(propylsulfanylmethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecane-16,17,18,19-tetrol.

Molecular Properties

Compound Name(3R,13S,16R,18S)-5-(hydroxymethyl)-15-(propylsulfanylmethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecane-16,17,18,19-tetrol
PubChem CID70949004
Molecular FormulaC20H36O9S
Molecular Weight452.57 g/mol
Exact Mass452.21
IUPAC Name(3R,13S,16R,18S)-5-(hydroxymethyl)-15-(propylsulfanylmethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecane-16,17,18,19-tetrol
SMILESCCCSCC1O[C@@H]2OCCCCCC3C(CO)O[C@H](OC1[C@H](O)C2O)C(O)[C@H]3O
InChIInChI=1S/C20H36O9S/c1-2-8-30-10-13-18-15(23)17(25)19(28-13)26-7-5-3-4-6-11-12(9-21)27-20(29-18)16(24)14(11)22/h11-25H,2-10H2,1H3/t11?,12?,13?,14-,15+,16?,17?,18?,19-,20+/m0/s1
InChIKeyNOUGTCPYJWLOJW-FQJKRUFUSA-N
XLogP-0.39
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 5-0.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,13S,16R,18S)-5-(hydroxymethyl)-15-(propylsulfanylmethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecane-16,17,18,19-tetrol?
The IUPAC name of (3R,13S,16R,18S)-5-(hydroxymethyl)-15-(propylsulfanylmethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecane-16,17,18,19-tetrol (CID 70949004) is (3R,13S,16R,18S)-5-(hydroxymethyl)-15-(propylsulfanylmethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecane-16,17,18,19-tetrol.
What is the SMILES notation for (3R,13S,16R,18S)-5-(hydroxymethyl)-15-(propylsulfanylmethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecane-16,17,18,19-tetrol?
The canonical SMILES for (3R,13S,16R,18S)-5-(hydroxymethyl)-15-(propylsulfanylmethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecane-16,17,18,19-tetrol is CCCSCC1O[C@@H]2OCCCCCC3C(CO)O[C@H](OC1[C@H](O)C2O)C(O)[C@H]3O.
What is the InChIKey of (3R,13S,16R,18S)-5-(hydroxymethyl)-15-(propylsulfanylmethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecane-16,17,18,19-tetrol?
The InChIKey is NOUGTCPYJWLOJW-FQJKRUFUSA-N. The full InChI is InChI=1S/C20H36O9S/c1-2-8-30-10-13-18-15(23)17(25)19(28-13)26-7-5-3-4-6-11-12(9-21)27-20(29-18)16(24)14(11)22/h11-25H,2-10H2,1H3/t11?,12?,13?,14-,15+,16?,17?,18?,19-,20+/m0/s1.
What are the key properties of (3R,13S,16R,18S)-5-(hydroxymethyl)-15-(propylsulfanylmethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecane-16,17,18,19-tetrol?
(3R,13S,16R,18S)-5-(hydroxymethyl)-15-(propylsulfanylmethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecane-16,17,18,19-tetrol has a molecular weight of 452.57 g/mol, XLogP of -0.39, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,13S,16R,18S)-5-(hydroxymethyl)-15-(propylsulfanylmethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecane-16,17,18,19-tetrol is sourced from PubChem (CID 70949004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).