[(3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate

C51H70O15 — CID 11355019

IUPAC[(3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@@H]3CO[C@@H](c4ccccc4)O[C@@H]3[C@@H]2O)OC[C@H]1OC(C)=O
InChIInChI=1S/C51H70O15/c1-26-15-20-51(58-23-26)27(2)40-37(66-51)22-36-34-14-13-32-21-33(16-18-49(32,6)35(34)17-19-50(36,40)7)62-48-44(41(55)42-38(63-48)24-56-46(64-42)31-11-9-8-10-12-31)65-47-45(61-30(5)54)43(60-29(4)53)39(25-57-47)59-28(3)52/h8-13,26-27,33-48,55H,14-25H2,1-7H3/t26-,27+,33+,34-,35+,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48-,49+,50+,51-/m1/s1
InChIKeyHADRPJNXSFSDGG-TXKBVEAMSA-N
MW923.11 g/mol
LogP6.47
Rot. Bonds8

About [(3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate

[(3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate (PubChem CID 11355019) has the molecular formula C51H70O15 and a molecular weight of 923.11 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate
PubChem CID11355019
Molecular FormulaC51H70O15
Molecular Weight923.11 g/mol
Exact Mass922.47
IUPAC Name[(3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@@H]3CO[C@@H](c4ccccc4)O[C@@H]3[C@@H]2O)OC[C@H]1OC(C)=O
InChIInChI=1S/C51H70O15/c1-26-15-20-51(58-23-26)27(2)40-37(66-51)22-36-34-14-13-32-21-33(16-18-49(32,6)35(34)17-19-50(36,40)7)62-48-44(41(55)42-38(63-48)24-56-46(64-42)31-11-9-8-10-12-31)65-47-45(61-30(5)54)43(60-29(4)53)39(25-57-47)59-28(3)52/h8-13,26-27,33-48,55H,14-25H2,1-7H3/t26-,27+,33+,34-,35+,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48-,49+,50+,51-/m1/s1
InChIKeyHADRPJNXSFSDGG-TXKBVEAMSA-N
XLogP6.47
TPSA172.97 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.11
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate with MolForge

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Related Compounds

(2R,4aR,6R,7R,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11007241
[(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate
CID 11125527
[(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 11355337
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl] benzoate
CID 71501573
[(2S,4S,5R)-2-[[(6R,8S,8aS)-2,8-dimethyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate
CID 118014796
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-hydroxy-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 71500045
[(1S,2S,4R,5'R,6S,7R,8S,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
CID 163088482
[(2S,3R,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 162995739
[2-[[(6R,8R,8aR)-8,8a-dimethyl-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4a,6,7,8-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate
CID 162224414
[(2R,3R,4S,5R,6R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-[(1S,6R,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl] acetate
CID 42617904
(2S,3R,4S,5S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 101377608
(3R,5S,6R)-6-[(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol
CID 118018210

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate (CID 11355019) is [(3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@@H]3CO[C@@H](c4ccccc4)O[C@@H]3[C@@H]2O)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate?
The InChIKey is HADRPJNXSFSDGG-TXKBVEAMSA-N. The full InChI is InChI=1S/C51H70O15/c1-26-15-20-51(58-23-26)27(2)40-37(66-51)22-36-34-14-13-32-21-33(16-18-49(32,6)35(34)17-19-50(36,40)7)62-48-44(41(55)42-38(63-48)24-56-46(64-42)31-11-9-8-10-12-31)65-47-45(61-30(5)54)43(60-29(4)53)39(25-57-47)59-28(3)52/h8-13,26-27,33-48,55H,14-25H2,1-7H3/t26-,27+,33+,34-,35+,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48-,49+,50+,51-/m1/s1.
What are the key properties of [(3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate?
[(3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate has a molecular weight of 923.11 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate is sourced from PubChem (CID 11355019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).