5-[[(3R,13S,16R,18S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]pentane-2-thione

C22H38O9S2 — CID 89127827

IUPAC5-[[(3R,13S,16R,18S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]pentane-2-thione
SMILESCC(=S)CCCSCC1O[C@@H]2OCCCCCC3C(CO)O[C@H](OC1[C@H](O)C2O)C(O)[C@H]3O
InChIInChI=1S/C22H38O9S2/c1-12(32)6-5-9-33-11-15-20-17(25)19(27)21(30-15)28-8-4-2-3-7-13-14(10-23)29-22(31-20)18(26)16(13)24/h13-27H,2-11H2,1H3/t13?,14?,15?,16-,17+,18?,19?,20?,21-,22+/m0/s1
InChIKeyOOHCHLRBUJAHKV-WTCSFQAYSA-N
MW510.67 g/mol
LogP0.37
Rot. Bonds7

About 5-[[(3R,13S,16R,18S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]pentane-2-thione

5-[[(3R,13S,16R,18S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]pentane-2-thione (PubChem CID 89127827) has the molecular formula C22H38O9S2 and a molecular weight of 510.67 g/mol. Its IUPAC name is 5-[[(3R,13S,16R,18S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]pentane-2-thione.

Molecular Properties

Compound Name5-[[(3R,13S,16R,18S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]pentane-2-thione
PubChem CID89127827
Molecular FormulaC22H38O9S2
Molecular Weight510.67 g/mol
Exact Mass510.20
IUPAC Name5-[[(3R,13S,16R,18S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]pentane-2-thione
SMILESCC(=S)CCCSCC1O[C@@H]2OCCCCCC3C(CO)O[C@H](OC1[C@H](O)C2O)C(O)[C@H]3O
InChIInChI=1S/C22H38O9S2/c1-12(32)6-5-9-33-11-15-20-17(25)19(27)21(30-15)28-8-4-2-3-7-13-14(10-23)29-22(31-20)18(26)16(13)24/h13-27H,2-11H2,1H3/t13?,14?,15?,16-,17+,18?,19?,20?,21-,22+/m0/s1
InChIKeyOOHCHLRBUJAHKV-WTCSFQAYSA-N
XLogP0.37
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[[(3R,13S,16R,18S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]pentane-2-thione 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 5-[[(3R,13S,16R,18S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]pentane-2-thione?
The IUPAC name of 5-[[(3R,13S,16R,18S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]pentane-2-thione (CID 89127827) is 5-[[(3R,13S,16R,18S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]pentane-2-thione.
What is the SMILES notation for 5-[[(3R,13S,16R,18S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]pentane-2-thione?
The canonical SMILES for 5-[[(3R,13S,16R,18S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]pentane-2-thione is CC(=S)CCCSCC1O[C@@H]2OCCCCCC3C(CO)O[C@H](OC1[C@H](O)C2O)C(O)[C@H]3O.
What is the InChIKey of 5-[[(3R,13S,16R,18S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]pentane-2-thione?
The InChIKey is OOHCHLRBUJAHKV-WTCSFQAYSA-N. The full InChI is InChI=1S/C22H38O9S2/c1-12(32)6-5-9-33-11-15-20-17(25)19(27)21(30-15)28-8-4-2-3-7-13-14(10-23)29-22(31-20)18(26)16(13)24/h13-27H,2-11H2,1H3/t13?,14?,15?,16-,17+,18?,19?,20?,21-,22+/m0/s1.
What are the key properties of 5-[[(3R,13S,16R,18S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]pentane-2-thione?
5-[[(3R,13S,16R,18S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]pentane-2-thione has a molecular weight of 510.67 g/mol, XLogP of 0.37, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,13S,16R,18S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]pentane-2-thione is sourced from PubChem (CID 89127827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).