(1'S,2S,3'S,5'S,7'R,10'R,12'S,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one

C31H43NO9S — CID 154731948

About (1'S,2S,3'S,5'S,7'R,10'R,12'S,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one

(1'S,2S,3'S,5'S,7'R,10'R,12'S,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one (PubChem CID 154731948) has the molecular formula C31H43NO9S and a molecular weight of 605.75 g/mol. Its IUPAC name is (1'S,2S,3'S,5'S,7'R,10'R,12'S,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one.

Molecular Properties

• Compound Name: (1'S,2S,3'S,5'S,7'R,10'R,12'S,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one
• PubChem CID: 154731948
• Molecular Formula: C31H43NO9S
• Molecular Weight: 605.75 g/mol
• Exact Mass: 605.27
• IUPAC Name: (1'S,2S,3'S,5'S,7'R,10'R,12'S,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one
• SMILES: C[C@@H]1C[C@@]2(NC(=O)CS2)[C@]2(O)O[C@H]3C[C@@]4(CO)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@@H]3O[C@@H]2O1
• InChI: InChI=1S/C31H43NO9S/c1-16-11-30(32-24(34)14-42-30)31(37)26(39-16)40-22-10-18-3-4-21-20(28(18,15-33)12-23(22)41-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)38-13-17/h9,16,18-23,26,33,36-37H,3-8,10-15H2,1-2H3,(H,32,34)/t16-,18+,19-,20+,21-,22+,23+,26+,27-,28-,29+,30+,31-/m1/s1
• InChIKey: GRINEMOQBRCRRY-OVGHKGCDSA-N
• XLogP: 1.99
• TPSA: 143.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.75
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'S,2S,3'S,5'S,7'R,10'R,12'S,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one?

The IUPAC name of (1'S,2S,3'S,5'S,7'R,10'R,12'S,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one (CID 154731948) is (1'S,2S,3'S,5'S,7'R,10'R,12'S,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one.

What is the SMILES notation for (1'S,2S,3'S,5'S,7'R,10'R,12'S,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one?

The canonical SMILES for (1'S,2S,3'S,5'S,7'R,10'R,12'S,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one is C[C@@H]1C[C@@]2(NC(=O)CS2)[C@]2(O)O[C@H]3C[C@@]4(CO)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@@H]3O[C@@H]2O1.

What is the InChIKey of (1'S,2S,3'S,5'S,7'R,10'R,12'S,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one?

The InChIKey is GRINEMOQBRCRRY-OVGHKGCDSA-N. The full InChI is InChI=1S/C31H43NO9S/c1-16-11-30(32-24(34)14-42-30)31(37)26(39-16)40-22-10-18-3-4-21-20(28(18,15-33)12-23(22)41-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)38-13-17/h9,16,18-23,26,33,36-37H,3-8,10-15H2,1-2H3,(H,32,34)/t16-,18+,19-,20+,21-,22+,23+,26+,27-,28-,29+,30+,31-/m1/s1.

What are the key properties of (1'S,2S,3'S,5'S,7'R,10'R,12'S,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one?

(1'S,2S,3'S,5'S,7'R,10'R,12'S,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one has a molecular weight of 605.75 g/mol, XLogP of 1.99, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2S,3'S,5'S,7'R,10'R,12'S,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one is sourced from PubChem (CID 154731948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).