3-[(3R,5R,7R,9R,10R,12S,14R,17R,18S,19R,22S)-9,10,17,22-tetrahydroxy-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

C29H42O11 — CID 162878838

IUPAC3-[(3R,5R,7R,9R,10R,12S,14R,17R,18S,19R,22S)-9,10,17,22-tetrahydroxy-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
SMILESC[C@]12[C@H](O)CC3C(CCC4C[C@H]5O[C@H]6O[C@@H](CO)C[C@@H](O)[C@@]6(O)O[C@H]5C[C@@]43CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIInChI=1S/C29H42O11/c1-26-17(14-6-24(34)37-12-14)4-5-28(26,35)18-3-2-15-7-20-21(10-27(15,13-31)19(18)9-22(26)32)40-29(36)23(33)8-16(11-30)38-25(29)39-20/h6,15-23,25,30-33,35-36H,2-5,7-13H2,1H3/t15?,16-,17-,18?,19?,20-,21+,22-,23-,25-,26+,27-,28+,29-/m1/s1
InChIKeyNPHHLSOQKLWOCK-ILYVBGSMSA-N
MW566.64 g/mol
LogP-0.26
Rot. Bonds3

About 3-[(3R,5R,7R,9R,10R,12S,14R,17R,18S,19R,22S)-9,10,17,22-tetrahydroxy-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

3-[(3R,5R,7R,9R,10R,12S,14R,17R,18S,19R,22S)-9,10,17,22-tetrahydroxy-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 (PubChem CID 162878838) has the molecular formula C29H42O11 and a molecular weight of 566.64 g/mol. Its IUPAC name is 3-[(3R,5R,7R,9R,10R,12S,14R,17R,18S,19R,22S)-9,10,17,22-tetrahydroxy-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.

Molecular Properties

Compound Name3-[(3R,5R,7R,9R,10R,12S,14R,17R,18S,19R,22S)-9,10,17,22-tetrahydroxy-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
PubChem CID162878838
Molecular FormulaC29H42O11
Molecular Weight566.64 g/mol
Exact Mass566.27
IUPAC Name3-[(3R,5R,7R,9R,10R,12S,14R,17R,18S,19R,22S)-9,10,17,22-tetrahydroxy-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
SMILESC[C@]12[C@H](O)CC3C(CCC4C[C@H]5O[C@H]6O[C@@H](CO)C[C@@H](O)[C@@]6(O)O[C@H]5C[C@@]43CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIInChI=1S/C29H42O11/c1-26-17(14-6-24(34)37-12-14)4-5-28(26,35)18-3-2-15-7-20-21(10-27(15,13-31)19(18)9-22(26)32)40-29(36)23(33)8-16(11-30)38-25(29)39-20/h6,15-23,25,30-33,35-36H,2-5,7-13H2,1H3/t15?,16-,17-,18?,19?,20-,21+,22-,23-,25-,26+,27-,28+,29-/m1/s1
InChIKeyNPHHLSOQKLWOCK-ILYVBGSMSA-N
XLogP-0.26
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.64
LogP ≤ 5-0.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[(3R,5R,7R,9R,10R,12S,14R,17R,18S,19R,22S)-9,10,17,22-tetrahydroxy-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 with MolForge

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Related Compounds

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
[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate
CID 71465059
3-[(3S,5S,8R,9S,10S,12R,13S,14S,17R)-3,12,14-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 11870470
3-[(3S,5S,8S,9R,10S,12S,13R,14S,17S)-3,12,14-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 124897612
3-[(3S,5R,8R,9S,10S,12R,13S,14S)-3,12,14-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 134692750
3-[(3R,5R,8R,9S,10S,12S,13S,14R,17R)-3,12,14-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 99565307
3-(3-amino-12,14-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 21027066
(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-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3,10,13-trimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70538558
4-[[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 51722224
N-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N,4-dimethylpiperazine-1-carboxamide
CID 90009928
1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-1-methyl-3-(2-morpholin-4-ylethyl)urea
CID 146468708

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5R,7R,9R,10R,12S,14R,17R,18S,19R,22S)-9,10,17,22-tetrahydroxy-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?
The IUPAC name of 3-[(3R,5R,7R,9R,10R,12S,14R,17R,18S,19R,22S)-9,10,17,22-tetrahydroxy-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 162878838) is 3-[(3R,5R,7R,9R,10R,12S,14R,17R,18S,19R,22S)-9,10,17,22-tetrahydroxy-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.
What is the SMILES notation for 3-[(3R,5R,7R,9R,10R,12S,14R,17R,18S,19R,22S)-9,10,17,22-tetrahydroxy-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?
The canonical SMILES for 3-[(3R,5R,7R,9R,10R,12S,14R,17R,18S,19R,22S)-9,10,17,22-tetrahydroxy-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 is C[C@]12[C@H](O)CC3C(CCC4C[C@H]5O[C@H]6O[C@@H](CO)C[C@@H](O)[C@@]6(O)O[C@H]5C[C@@]43CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1.
What is the InChIKey of 3-[(3R,5R,7R,9R,10R,12S,14R,17R,18S,19R,22S)-9,10,17,22-tetrahydroxy-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?
The InChIKey is NPHHLSOQKLWOCK-ILYVBGSMSA-N. The full InChI is InChI=1S/C29H42O11/c1-26-17(14-6-24(34)37-12-14)4-5-28(26,35)18-3-2-15-7-20-21(10-27(15,13-31)19(18)9-22(26)32)40-29(36)23(33)8-16(11-30)38-25(29)39-20/h6,15-23,25,30-33,35-36H,2-5,7-13H2,1H3/t15?,16-,17-,18?,19?,20-,21+,22-,23-,25-,26+,27-,28+,29-/m1/s1.
What are the key properties of 3-[(3R,5R,7R,9R,10R,12S,14R,17R,18S,19R,22S)-9,10,17,22-tetrahydroxy-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?
3-[(3R,5R,7R,9R,10R,12S,14R,17R,18S,19R,22S)-9,10,17,22-tetrahydroxy-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 has a molecular weight of 566.64 g/mol, XLogP of -0.26, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5R,7R,9R,10R,12S,14R,17R,18S,19R,22S)-9,10,17,22-tetrahydroxy-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 is sourced from PubChem (CID 162878838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).