3-(8,10,22-trihydroxy-7,14,18-trimethylspiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-19-yl)-2H-furan-5-one

C31H43NO8S — CID 78169140

IUPAC3-(8,10,22-trihydroxy-7,14,18-trimethylspiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-19-yl)-2H-furan-5-one
SMILESCC1OC2OC3CC4CCC5C(CCC6(C)C(C7=CC(=O)OC7)CCC56O)C4(C)CC3OC2(O)C2(N=CCS2)C1O
InChIInChI=1S/C31H43NO8S/c1-16-25(34)30(32-10-11-41-30)31(36)26(38-16)39-22-13-18-4-5-21-20(27(18,2)14-23(22)40-31)6-8-28(3)19(7-9-29(21,28)35)17-12-24(33)37-15-17/h10,12,16,18-23,25-26,34-36H,4-9,11,13-15H2,1-3H3
InChIKeyOJDKVUZIXKHTDF-UHFFFAOYSA-N
MW589.75 g/mol
LogP2.95
Rot. Bonds1

About 3-(8,10,22-trihydroxy-7,14,18-trimethylspiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-19-yl)-2H-furan-5-one

3-(8,10,22-trihydroxy-7,14,18-trimethylspiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-19-yl)-2H-furan-5-one (PubChem CID 78169140) has the molecular formula C31H43NO8S and a molecular weight of 589.75 g/mol. Its IUPAC name is 3-(8,10,22-trihydroxy-7,14,18-trimethylspiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-19-yl)-2H-furan-5-one.

Molecular Properties

Compound Name3-(8,10,22-trihydroxy-7,14,18-trimethylspiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-19-yl)-2H-furan-5-one
PubChem CID78169140
Molecular FormulaC31H43NO8S
Molecular Weight589.75 g/mol
Exact Mass589.27
IUPAC Name3-(8,10,22-trihydroxy-7,14,18-trimethylspiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-19-yl)-2H-furan-5-one
SMILESCC1OC2OC3CC4CCC5C(CCC6(C)C(C7=CC(=O)OC7)CCC56O)C4(C)CC3OC2(O)C2(N=CCS2)C1O
InChIInChI=1S/C31H43NO8S/c1-16-25(34)30(32-10-11-41-30)31(36)26(38-16)39-22-13-18-4-5-21-20(27(18,2)14-23(22)40-31)6-8-28(3)19(7-9-29(21,28)35)17-12-24(33)37-15-17/h10,12,16,18-23,25-26,34-36H,4-9,11,13-15H2,1-3H3
InChIKeyOJDKVUZIXKHTDF-UHFFFAOYSA-N
XLogP2.95
TPSA127.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.75
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(8,10,22-trihydroxy-7,14,18-trimethylspiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-19-yl)-2H-furan-5-one with MolForge

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Related Compounds

10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)spiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-14-carbaldehyde
CID 72774111
3-[(3S,10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 5315154
(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
3-[(10S,13S)-9,18-dihydroxy-17-(4-hydroxybutan-2-yloxy)-1,5,18-trimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]-2H-furan-5-one
CID 121432013
3-[9,10,22-trihydroxy-7,14-bis(hydroxymethyl)-18-methyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one
CID 73238342
3-[(5S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70996221
3-[(3S,5R,8S,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 124504468
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 162974062
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 13084076
3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5,6-dimethyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 146507384
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 11968425
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 118872480

Frequently Asked Questions

What is the IUPAC name of 3-(8,10,22-trihydroxy-7,14,18-trimethylspiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-19-yl)-2H-furan-5-one?
The IUPAC name of 3-(8,10,22-trihydroxy-7,14,18-trimethylspiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-19-yl)-2H-furan-5-one (CID 78169140) is 3-(8,10,22-trihydroxy-7,14,18-trimethylspiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-19-yl)-2H-furan-5-one.
What is the SMILES notation for 3-(8,10,22-trihydroxy-7,14,18-trimethylspiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-19-yl)-2H-furan-5-one?
The canonical SMILES for 3-(8,10,22-trihydroxy-7,14,18-trimethylspiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-19-yl)-2H-furan-5-one is CC1OC2OC3CC4CCC5C(CCC6(C)C(C7=CC(=O)OC7)CCC56O)C4(C)CC3OC2(O)C2(N=CCS2)C1O.
What is the InChIKey of 3-(8,10,22-trihydroxy-7,14,18-trimethylspiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-19-yl)-2H-furan-5-one?
The InChIKey is OJDKVUZIXKHTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO8S/c1-16-25(34)30(32-10-11-41-30)31(36)26(38-16)39-22-13-18-4-5-21-20(27(18,2)14-23(22)40-31)6-8-28(3)19(7-9-29(21,28)35)17-12-24(33)37-15-17/h10,12,16,18-23,25-26,34-36H,4-9,11,13-15H2,1-3H3.
What are the key properties of 3-(8,10,22-trihydroxy-7,14,18-trimethylspiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-19-yl)-2H-furan-5-one?
3-(8,10,22-trihydroxy-7,14,18-trimethylspiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-19-yl)-2H-furan-5-one has a molecular weight of 589.75 g/mol, XLogP of 2.95, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8,10,22-trihydroxy-7,14,18-trimethylspiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-19-yl)-2H-furan-5-one is sourced from PubChem (CID 78169140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).