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

C32H45NO8S — CID 177240576

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

(1'S,3'R,7'S,12'R,14'R,15'S,18'R,19'R,22'S)-1',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one (PubChem CID 177240576) has the molecular formula C32H45NO8S and a molecular weight of 603.78 g/mol. Its IUPAC name is (1'S,3'R,7'S,12'R,14'R,15'S,18'R,19'R,22'S)-1',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one.

Molecular Properties

• Compound Name: (1'S,3'R,7'S,12'R,14'R,15'S,18'R,19'R,22'S)-1',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one
• PubChem CID: 177240576
• Molecular Formula: C32H45NO8S
• Molecular Weight: 603.78 g/mol
• Exact Mass: 603.29
• IUPAC Name: (1'S,3'R,7'S,12'R,14'R,15'S,18'R,19'R,22'S)-1',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one
• SMILES: C[C@H]1CC2O[C@@H]3C[C@@]4(O)CCC5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(CO)C[C@H]3OC2C2(C1)NC(=O)CS2
• InChI: InChI=1S/C32H45NO8S/c1-17-9-22-27(32(11-17)33-25(35)15-42-32)41-23-12-29(16-34)20-3-6-28(2)19(18-10-26(36)39-14-18)5-8-31(28,38)21(20)4-7-30(29,37)13-24(23)40-22/h10,17,19-24,27,34,37-38H,3-9,11-16H2,1-2H3,(H,33,35)/t17-,19+,20-,21?,22?,23+,24+,27?,28+,29-,30-,31-,32?/m0/s1
• InChIKey: UYGSOSKWKGOCJN-RPKVCTHUSA-N
• XLogP: 2.45
• TPSA: 134.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.78
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1'S,3'R,7'S,12'R,14'R,15'S,18'R,19'R,22'S)-1',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one (CID 177240576) is (1'S,3'R,7'S,12'R,14'R,15'S,18'R,19'R,22'S)-1',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one.

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

The canonical SMILES for (1'S,3'R,7'S,12'R,14'R,15'S,18'R,19'R,22'S)-1',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one is C[C@H]1CC2O[C@@H]3C[C@@]4(O)CCC5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(CO)C[C@H]3OC2C2(C1)NC(=O)CS2.

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

The InChIKey is UYGSOSKWKGOCJN-RPKVCTHUSA-N. The full InChI is InChI=1S/C32H45NO8S/c1-17-9-22-27(32(11-17)33-25(35)15-42-32)41-23-12-29(16-34)20-3-6-28(2)19(18-10-26(36)39-14-18)5-8-31(28,38)21(20)4-7-30(29,37)13-24(23)40-22/h10,17,19-24,27,34,37-38H,3-9,11-16H2,1-2H3,(H,33,35)/t17-,19+,20-,21?,22?,23+,24+,27?,28+,29-,30-,31-,32?/m0/s1.

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

(1'S,3'R,7'S,12'R,14'R,15'S,18'R,19'R,22'S)-1',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one has a molecular weight of 603.78 g/mol, XLogP of 2.45, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,3'R,7'S,12'R,14'R,15'S,18'R,19'R,22'S)-1',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one is sourced from PubChem (CID 177240576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).