(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

C35H60O9 — CID 57385067

IUPAC(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
SMILESCC(C)(O)[C@H](O)CC[C@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C35H60O9/c1-29(2)21-8-9-22-32(6)16-19(36)27(33(7,42)12-10-23(38)30(3,4)41)31(32,5)14-15-35(22)18-34(21,35)13-11-24(29)44-28-26(40)25(39)20(37)17-43-28/h19-28,36-42H,8-18H2,1-7H3/t19-,20+,21-,22-,23+,24-,25-,26+,27-,28-,31+,32-,33-,34+,35-/m0/s1
InChIKeyMWJDQBAOVFQNQQ-HIKKOOBWSA-N
MW624.86 g/mol
LogP2.88
Rot. Bonds7

About (2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol (PubChem CID 57385067) has the molecular formula C35H60O9 and a molecular weight of 624.86 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
PubChem CID57385067
Molecular FormulaC35H60O9
Molecular Weight624.86 g/mol
Exact Mass624.42
IUPAC Name(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
SMILESCC(C)(O)[C@H](O)CC[C@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C35H60O9/c1-29(2)21-8-9-22-32(6)16-19(36)27(33(7,42)12-10-23(38)30(3,4)41)31(32,5)14-15-35(22)18-34(21,35)13-11-24(29)44-28-26(40)25(39)20(37)17-43-28/h19-28,36-42H,8-18H2,1-7H3/t19-,20+,21-,22-,23+,24-,25-,26+,27-,28-,31+,32-,33-,34+,35-/m0/s1
InChIKeyMWJDQBAOVFQNQQ-HIKKOOBWSA-N
XLogP2.88
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.86
LogP ≤ 52.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2S,5S)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
CID 162873037
(3S,6S)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3,6-triol
CID 15699905
(2S,3R,4R,5S)-2-[(2S,3S,4S,5R)-2-[[(1S,3R,6S,8S,9S,11S,12S,14R,15S,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 124901892
(2S,3S,4R,5R)-2-[(2R,3R,4S,5S)-2-[[(1S,3R,6R,8S,9R,11S,12S,14S,15S,16S)-15-[(2S,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 162972419
(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-6-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
CID 163100983
2-(hydroxymethyl)-6-[[7,7,12,16-tetramethyl-15-(3,5,6-trihydroxy-6-methylheptan-2-yl)-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
CID 75149467
2-[[6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 3723270
(2S,3R,4R,5R,6S)-2-[[(1S,3R,6S,8R,9S,11R,12R,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124901734
[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-hydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl] acetate
CID 162911055
(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56951026
(2R,5S)-2-[[(1S,3R,9S,12S,16R)-15-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-[(2S,5R)-4,5-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44662220
6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde
CID 78155990

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol (CID 57385067) is (2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol is CC(C)(O)[C@H](O)CC[C@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of (2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?
The InChIKey is MWJDQBAOVFQNQQ-HIKKOOBWSA-N. The full InChI is InChI=1S/C35H60O9/c1-29(2)21-8-9-22-32(6)16-19(36)27(33(7,42)12-10-23(38)30(3,4)41)31(32,5)14-15-35(22)18-34(21,35)13-11-24(29)44-28-26(40)25(39)20(37)17-43-28/h19-28,36-42H,8-18H2,1-7H3/t19-,20+,21-,22-,23+,24-,25-,26+,27-,28-,31+,32-,33-,34+,35-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol has a molecular weight of 624.86 g/mol, XLogP of 2.88, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 57385067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).