[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,6S)-6-[[(1R,2S,6R,7S,10R,11S,13R,15R,16R,19R)-6-acetyloxy-10,15,19-trimethyl-12,18-dioxo-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate

C44H60O18 — CID 11094131

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,6S)-6-[[(1R,2S,6R,7S,10R,11S,13R,15R,16R,19R)-6-acetyloxy-10,15,19-trimethyl-12,18-dioxo-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@H]5C(=O)C[C@H]6[C@@H](C)O[C@@H](C(=O)[C@@H]43)[C@@]56C)[C@H]2OC(C)=O)O[C@H](C)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C44H60O18/c1-18-27-15-28(50)33-25-11-12-26-37(56-21(4)46)29(13-14-43(26,8)34(25)35(51)41(55-18)44(27,33)9)60-32-16-30(52-10)36(19(2)54-32)62-42-40(59-24(7)49)39(58-23(6)48)38(57-22(5)47)31(61-42)17-53-20(3)45/h12,18-19,25,27,29-34,36-42H,11,13-17H2,1-10H3/t18-,19-,25+,27+,29+,30-,31-,32+,33+,34-,36-,37-,38-,39+,40-,41+,42+,43+,44-/m1/s1
InChIKeyTZWCGDUTQQLECU-VJBJGTSFSA-N
MW876.95 g/mol
LogP2.87
Rot. Bonds11

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,6S)-6-[[(1R,2S,6R,7S,10R,11S,13R,15R,16R,19R)-6-acetyloxy-10,15,19-trimethyl-12,18-dioxo-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,6S)-6-[[(1R,2S,6R,7S,10R,11S,13R,15R,16R,19R)-6-acetyloxy-10,15,19-trimethyl-12,18-dioxo-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 11094131) has the molecular formula C44H60O18 and a molecular weight of 876.95 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,6S)-6-[[(1R,2S,6R,7S,10R,11S,13R,15R,16R,19R)-6-acetyloxy-10,15,19-trimethyl-12,18-dioxo-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,6S)-6-[[(1R,2S,6R,7S,10R,11S,13R,15R,16R,19R)-6-acetyloxy-10,15,19-trimethyl-12,18-dioxo-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID11094131
Molecular FormulaC44H60O18
Molecular Weight876.95 g/mol
Exact Mass876.38
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,6S)-6-[[(1R,2S,6R,7S,10R,11S,13R,15R,16R,19R)-6-acetyloxy-10,15,19-trimethyl-12,18-dioxo-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@H]5C(=O)C[C@H]6[C@@H](C)O[C@@H](C(=O)[C@@H]43)[C@@]56C)[C@H]2OC(C)=O)O[C@H](C)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C44H60O18/c1-18-27-15-28(50)33-25-11-12-26-37(56-21(4)46)29(13-14-43(26,8)34(25)35(51)41(55-18)44(27,33)9)60-32-16-30(52-10)36(19(2)54-32)62-42-40(59-24(7)49)39(58-23(6)48)38(57-22(5)47)31(61-42)17-53-20(3)45/h12,18-19,25,27,29-34,36-42H,11,13-17H2,1-10H3/t18-,19-,25+,27+,29+,30-,31-,32+,33+,34-,36-,37-,38-,39+,40-,41+,42+,43+,44-/m1/s1
InChIKeyTZWCGDUTQQLECU-VJBJGTSFSA-N
XLogP2.87
TPSA221.02 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.95
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,6S)-6-[[(1R,2S,6R,7S,10R,11S,13R,15R,16R,19R)-6-acetyloxy-10,15,19-trimethyl-12,18-dioxo-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

(1R,2S,6R,7S,10R,11S,13R,15R,16R,19R)-6-hydroxy-7-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione
CID 10908516
(1R,2S,7R,8S,10R,11S,13R,15S,16R,19R)-8-hydroxy-7-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione
CID 162942458
(1R,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione
CID 162972681
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]oxy-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10819475
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 12775671
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 102389812
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-5-acetyloxy-4-methoxy-2-methyloxan-3-yl] acetate
CID 102581069
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11157859
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[(1S,2S,3'S,4S,4'R,5'S,6S,7S,8R,9S,12S,13R,16S)-3',4'-diacetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11194066
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10055035
[(3R,4R,6S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethyl-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91865992
[(2R,3R,4S,5R,6R)-4,6-diacetyloxy-3,5-bis[[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl acetate
CID 102464617

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,6S)-6-[[(1R,2S,6R,7S,10R,11S,13R,15R,16R,19R)-6-acetyloxy-10,15,19-trimethyl-12,18-dioxo-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,6S)-6-[[(1R,2S,6R,7S,10R,11S,13R,15R,16R,19R)-6-acetyloxy-10,15,19-trimethyl-12,18-dioxo-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 11094131) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,6S)-6-[[(1R,2S,6R,7S,10R,11S,13R,15R,16R,19R)-6-acetyloxy-10,15,19-trimethyl-12,18-dioxo-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,6S)-6-[[(1R,2S,6R,7S,10R,11S,13R,15R,16R,19R)-6-acetyloxy-10,15,19-trimethyl-12,18-dioxo-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,6S)-6-[[(1R,2S,6R,7S,10R,11S,13R,15R,16R,19R)-6-acetyloxy-10,15,19-trimethyl-12,18-dioxo-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate is CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@H]5C(=O)C[C@H]6[C@@H](C)O[C@@H](C(=O)[C@@H]43)[C@@]56C)[C@H]2OC(C)=O)O[C@H](C)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,6S)-6-[[(1R,2S,6R,7S,10R,11S,13R,15R,16R,19R)-6-acetyloxy-10,15,19-trimethyl-12,18-dioxo-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is TZWCGDUTQQLECU-VJBJGTSFSA-N. The full InChI is InChI=1S/C44H60O18/c1-18-27-15-28(50)33-25-11-12-26-37(56-21(4)46)29(13-14-43(26,8)34(25)35(51)41(55-18)44(27,33)9)60-32-16-30(52-10)36(19(2)54-32)62-42-40(59-24(7)49)39(58-23(6)48)38(57-22(5)47)31(61-42)17-53-20(3)45/h12,18-19,25,27,29-34,36-42H,11,13-17H2,1-10H3/t18-,19-,25+,27+,29+,30-,31-,32+,33+,34-,36-,37-,38-,39+,40-,41+,42+,43+,44-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,6S)-6-[[(1R,2S,6R,7S,10R,11S,13R,15R,16R,19R)-6-acetyloxy-10,15,19-trimethyl-12,18-dioxo-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,6S)-6-[[(1R,2S,6R,7S,10R,11S,13R,15R,16R,19R)-6-acetyloxy-10,15,19-trimethyl-12,18-dioxo-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 876.95 g/mol, XLogP of 2.87, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,6S)-6-[[(1R,2S,6R,7S,10R,11S,13R,15R,16R,19R)-6-acetyloxy-10,15,19-trimethyl-12,18-dioxo-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11094131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).