(E,6R)-6-[(1R,3R,6R,8R,11R,12S,14S,15R,16R,17S)-6-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid

C43H68O15 — CID 124899798

IUPAC(E,6R)-6-[(1R,3R,6R,8R,11R,12S,14S,15R,16R,17S)-6-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
SMILESCC(=O)OC[C@@H]1O[C@H](O[C@@H]2CC[C@]34C[C@]35C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@H](O)C[C@@]3(C)[C@H]5CC[C@H]4C2(C)C)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C43H68O15/c1-20(9-8-10-21(2)36(52)53)30-23(45)15-40(6)27-12-11-26-39(4,5)29(13-14-42(26)19-43(27,42)16-28(47)41(30,40)7)57-38-34(51)32(49)35(25(56-38)18-54-22(3)44)58-37-33(50)31(48)24(46)17-55-37/h10,20,23-35,37-38,45-51H,8-9,11-19H2,1-7H3,(H,52,53)/b21-10+/t20-,23+,24+,25+,26+,27-,28+,29-,30+,31-,32+,33+,34+,35+,37+,38-,40+,41-,42-,43+/m1/s1
InChIKeyIRXIEUDBDWXTTL-WPZQURSOSA-N
MW825.00 g/mol
LogP2.03
Rot. Bonds11

About (E,6R)-6-[(1R,3R,6R,8R,11R,12S,14S,15R,16R,17S)-6-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid

(E,6R)-6-[(1R,3R,6R,8R,11R,12S,14S,15R,16R,17S)-6-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid (PubChem CID 124899798) has the molecular formula C43H68O15 and a molecular weight of 825.00 g/mol. Its IUPAC name is (E,6R)-6-[(1R,3R,6R,8R,11R,12S,14S,15R,16R,17S)-6-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E,6R)-6-[(1R,3R,6R,8R,11R,12S,14S,15R,16R,17S)-6-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
PubChem CID124899798
Molecular FormulaC43H68O15
Molecular Weight825.00 g/mol
Exact Mass824.46
IUPAC Name(E,6R)-6-[(1R,3R,6R,8R,11R,12S,14S,15R,16R,17S)-6-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
SMILESCC(=O)OC[C@@H]1O[C@H](O[C@@H]2CC[C@]34C[C@]35C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@H](O)C[C@@]3(C)[C@H]5CC[C@H]4C2(C)C)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C43H68O15/c1-20(9-8-10-21(2)36(52)53)30-23(45)15-40(6)27-12-11-26-39(4,5)29(13-14-42(26)19-43(27,42)16-28(47)41(30,40)7)57-38-34(51)32(49)35(25(56-38)18-54-22(3)44)58-37-33(50)31(48)24(46)17-55-37/h10,20,23-35,37-38,45-51H,8-9,11-19H2,1-7H3,(H,52,53)/b21-10+/t20-,23+,24+,25+,26+,27-,28+,29-,30+,31-,32+,33+,34+,35+,37+,38-,40+,41-,42-,43+/m1/s1
InChIKeyIRXIEUDBDWXTTL-WPZQURSOSA-N
XLogP2.03
TPSA242.13 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.00
LogP ≤ 52.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze (E,6R)-6-[(1R,3R,6R,8R,11R,12S,14S,15R,16R,17S)-6-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid with MolForge

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Related Compounds

(E,6R)-6-[(1S,3S,6S,8R,11S,12S,13S,15R,16R,17R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
CID 163060144
(E,6R)-6-[(1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
CID 124903691
6-[6-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one
CID 75220739
6-[14,17-dihydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one
CID 75220673
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6R)-6-[(1R,3R,6S,8R,12S,15R,16R,17S)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoate
CID 162639969
(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R)-14,17-dihydroxy-15-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101274694
(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-14,17-dihydroxy-15-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 50906767
(6R)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1,2-dihydroxy-2-methylheptan-3-one
CID 53348644
[(1R,3R,6S,8R,11R,12S,15R,16R,17R)-15-[(2R)-5-hydroxy-4-oxopentan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162967206
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
[(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 163058130
[(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14R,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 101361816

Frequently Asked Questions

What is the IUPAC name of (E,6R)-6-[(1R,3R,6R,8R,11R,12S,14S,15R,16R,17S)-6-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid?
The IUPAC name of (E,6R)-6-[(1R,3R,6R,8R,11R,12S,14S,15R,16R,17S)-6-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid (CID 124899798) is (E,6R)-6-[(1R,3R,6R,8R,11R,12S,14S,15R,16R,17S)-6-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid.
What is the SMILES notation for (E,6R)-6-[(1R,3R,6R,8R,11R,12S,14S,15R,16R,17S)-6-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid?
The canonical SMILES for (E,6R)-6-[(1R,3R,6R,8R,11R,12S,14S,15R,16R,17S)-6-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid is CC(=O)OC[C@@H]1O[C@H](O[C@@H]2CC[C@]34C[C@]35C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@H](O)C[C@@]3(C)[C@H]5CC[C@H]4C2(C)C)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (E,6R)-6-[(1R,3R,6R,8R,11R,12S,14S,15R,16R,17S)-6-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid?
The InChIKey is IRXIEUDBDWXTTL-WPZQURSOSA-N. The full InChI is InChI=1S/C43H68O15/c1-20(9-8-10-21(2)36(52)53)30-23(45)15-40(6)27-12-11-26-39(4,5)29(13-14-42(26)19-43(27,42)16-28(47)41(30,40)7)57-38-34(51)32(49)35(25(56-38)18-54-22(3)44)58-37-33(50)31(48)24(46)17-55-37/h10,20,23-35,37-38,45-51H,8-9,11-19H2,1-7H3,(H,52,53)/b21-10+/t20-,23+,24+,25+,26+,27-,28+,29-,30+,31-,32+,33+,34+,35+,37+,38-,40+,41-,42-,43+/m1/s1.
What are the key properties of (E,6R)-6-[(1R,3R,6R,8R,11R,12S,14S,15R,16R,17S)-6-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid?
(E,6R)-6-[(1R,3R,6R,8R,11R,12S,14S,15R,16R,17S)-6-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid has a molecular weight of 825.00 g/mol, XLogP of 2.03, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-6-[(1R,3R,6R,8R,11R,12S,14S,15R,16R,17S)-6-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid is sourced from PubChem (CID 124899798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).