3-[(1S,3R,5R,7R,9R,10S,12R,14S,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,14,18-trimethyl-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one

C30H44O8 — CID 122190284

IUPAC3-[(1S,3R,5R,7R,9R,10S,12R,14S,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,14,18-trimethyl-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one
SMILESC[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)C[C@@H](O)[C@]54O)C[C@H]3O[C@@H]2C1
InChIInChI=1S/C30H44O8/c1-15-8-24(32)30(35)25(9-15)37-21-11-17-4-5-19-18(27(17,2)13-22(21)38-30)6-7-28(3)20(12-23(31)29(19,28)34)16-10-26(33)36-14-16/h10,15,17-25,31-32,34-35H,4-9,11-14H2,1-3H3/t15-,17+,18+,19-,20-,21-,22-,23-,24-,25-,27+,28-,29-,30+/m1/s1
InChIKeyJUMQMMDXDKKOCM-IOOKVNLWSA-N
MW532.67 g/mol
LogP2.46
Rot. Bonds1

About 3-[(1S,3R,5R,7R,9R,10S,12R,14S,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,14,18-trimethyl-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one

3-[(1S,3R,5R,7R,9R,10S,12R,14S,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,14,18-trimethyl-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one (PubChem CID 122190284) has the molecular formula C30H44O8 and a molecular weight of 532.67 g/mol. Its IUPAC name is 3-[(1S,3R,5R,7R,9R,10S,12R,14S,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,14,18-trimethyl-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(1S,3R,5R,7R,9R,10S,12R,14S,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,14,18-trimethyl-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one
PubChem CID122190284
Molecular FormulaC30H44O8
Molecular Weight532.67 g/mol
Exact Mass532.30
IUPAC Name3-[(1S,3R,5R,7R,9R,10S,12R,14S,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,14,18-trimethyl-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one
SMILESC[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)C[C@@H](O)[C@]54O)C[C@H]3O[C@@H]2C1
InChIInChI=1S/C30H44O8/c1-15-8-24(32)30(35)25(9-15)37-21-11-17-4-5-19-18(27(17,2)13-22(21)38-30)6-7-28(3)20(12-23(31)29(19,28)34)16-10-26(33)36-14-16/h10,15,17-25,31-32,34-35H,4-9,11-14H2,1-3H3/t15-,17+,18+,19-,20-,21-,22-,23-,24-,25-,27+,28-,29-,30+/m1/s1
InChIKeyJUMQMMDXDKKOCM-IOOKVNLWSA-N
XLogP2.46
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[(1S,3R,5R,7R,9R,10S,12R,14S,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,14,18-trimethyl-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one with MolForge

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Related Compounds

3,14,15-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 562295
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-(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
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-[(3S,10S,13R,14R,17S)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 90049746
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
3-[(3S,5R,10S,13R,14S,16S)-3,14,16-trihydroxy-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 70882271
3-[(3S,5S,8S,9R,10S,13R,14S,16R,17S)-3,14,16-trihydroxy-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 124747095
3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-trihydroxy-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 99564906
3-[(3R,5S,8S,9R,10R,13R,14S,16R,17S)-3,14,16-trihydroxy-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 1023655
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)-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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,5R,7R,9R,10S,12R,14S,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,14,18-trimethyl-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one?
The IUPAC name of 3-[(1S,3R,5R,7R,9R,10S,12R,14S,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,14,18-trimethyl-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one (CID 122190284) is 3-[(1S,3R,5R,7R,9R,10S,12R,14S,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,14,18-trimethyl-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(1S,3R,5R,7R,9R,10S,12R,14S,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,14,18-trimethyl-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(1S,3R,5R,7R,9R,10S,12R,14S,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,14,18-trimethyl-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one is C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)C[C@@H](O)[C@]54O)C[C@H]3O[C@@H]2C1.
What is the InChIKey of 3-[(1S,3R,5R,7R,9R,10S,12R,14S,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,14,18-trimethyl-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one?
The InChIKey is JUMQMMDXDKKOCM-IOOKVNLWSA-N. The full InChI is InChI=1S/C30H44O8/c1-15-8-24(32)30(35)25(9-15)37-21-11-17-4-5-19-18(27(17,2)13-22(21)38-30)6-7-28(3)20(12-23(31)29(19,28)34)16-10-26(33)36-14-16/h10,15,17-25,31-32,34-35H,4-9,11-14H2,1-3H3/t15-,17+,18+,19-,20-,21-,22-,23-,24-,25-,27+,28-,29-,30+/m1/s1.
What are the key properties of 3-[(1S,3R,5R,7R,9R,10S,12R,14S,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,14,18-trimethyl-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one?
3-[(1S,3R,5R,7R,9R,10S,12R,14S,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,14,18-trimethyl-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one has a molecular weight of 532.67 g/mol, XLogP of 2.46, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,5R,7R,9R,10S,12R,14S,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,14,18-trimethyl-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one is sourced from PubChem (CID 122190284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).