CID 158234512

C151H178B25O37S3 — CID 158234512

IUPAC—
SMILESCCS[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(C)[C@@H](O)[C@H](C)C2OC(=O)c2ccccc2)[C@H](C)C1OC(=O)c1ccccc1.CCS[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(C)[C@@H](O[C@H]3OC(COCc4ccccc4)[C@H](O[C@H]4OC(COCc5ccccc5)[C@@H](C)[C@H](C)C4C)[C@H](C)C3C)[C@H](C)C2OC(=O)c2ccccc2)[C@H](C)C1OC(=O)c1ccccc1.CCS[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC3COC(c4ccccc4)O[C@H]3[C@H](C)C2OC(=O)c2ccccc2)[C@H](C)C1OC(=O)c1ccccc1.O=C=O.O=C=O.[B]B([B])B(B([B])[B])B([B])[B].[B]B([B])B([B])B([B])[B].[B][B]B([B])B([B])[B]
InChIInChI=1S/C68H86O14S.C44H48O10S.C37H44O9S.2CO2.B10.B8.B7/c1-10-83-68-62(79-64(70)54-34-24-15-25-35-54)48(8)60(57(77-68)41-73-38-52-30-20-13-21-31-52)82-67-61(78-63(69)53-32-22-14-23-33-53)47(7)58(49(9)74-67)80-66-46(6)44(4)59(56(76-66)40-72-37-51-28-18-12-19-29-51)81-65-45(5)42(2)43(3)55(75-65)39-71-36-50-26-16-11-17-27-50;1-4-55-44-39(52-41(46)32-21-13-7-14-22-32)29(3)37(34(50-44)26-47-25-30-17-9-5-10-18-30)54-43-38(51-40(45)31-19-11-6-12-20-31)28(2)36-35(49-43)27-48-42(53-36)33-23-15-8-16-24-33;1-5-47-37-33(45-35(40)28-19-13-8-14-20-28)24(3)31(29(43-37)22-41-21-26-15-9-6-10-16-26)46-36-32(23(2)30(38)25(4)42-36)44-34(39)27-17-11-7-12-18-27;2*2-1-3;1-7(2)10(8(3)4)9(5)6;1-6(2)8(5)7(3)4;1-5-7(4)6(2)3/h11-35,42-49,55-62,65-68H,10,36-41H2,1-9H3;5-24,28-29,34-39,42-44H,4,25-27H2,1-3H3;6-20,23-25,29-33,36-38H,5,21-22H2,1-4H3;;;;;/t42-,43-,44+,45?,46?,47-,48-,49?,55?,56?,57?,58-,59+,60-,61?,62?,65+,66+,67-,68-;28-,29-,34?,35?,36-,37-,38?,39?,42?,43-,44-;23-,24-,25?,29?,30-,31-,32?,33?,36-,37-;;;;;/m000...../s1
InChIKeyFWOUUVDUBWONCN-QCWIUAOBSA-N
MW2951.55 g/mol
LogP15.21
Rot. Bonds56

About CID 158234512

CID 158234512 (PubChem CID 158234512) has the molecular formula C151H178B25O37S3 and a molecular weight of 2951.55 g/mol.

Molecular Properties

Compound NameCID 158234512
PubChem CID158234512
Molecular FormulaC151H178B25O37S3
Molecular Weight2951.55 g/mol
Exact Mass2954.35
IUPAC Name—
SMILESCCS[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(C)[C@@H](O)[C@H](C)C2OC(=O)c2ccccc2)[C@H](C)C1OC(=O)c1ccccc1.CCS[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(C)[C@@H](O[C@H]3OC(COCc4ccccc4)[C@H](O[C@H]4OC(COCc5ccccc5)[C@@H](C)[C@H](C)C4C)[C@H](C)C3C)[C@H](C)C2OC(=O)c2ccccc2)[C@H](C)C1OC(=O)c1ccccc1.CCS[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC3COC(c4ccccc4)O[C@H]3[C@H](C)C2OC(=O)c2ccccc2)[C@H](C)C1OC(=O)c1ccccc1.O=C=O.O=C=O.[B]B([B])B(B([B])[B])B([B])[B].[B]B([B])B([B])B([B])[B].[B][B]B([B])B([B])[B]
InChIInChI=1S/C68H86O14S.C44H48O10S.C37H44O9S.2CO2.B10.B8.B7/c1-10-83-68-62(79-64(70)54-34-24-15-25-35-54)48(8)60(57(77-68)41-73-38-52-30-20-13-21-31-52)82-67-61(78-63(69)53-32-22-14-23-33-53)47(7)58(49(9)74-67)80-66-46(6)44(4)59(56(76-66)40-72-37-51-28-18-12-19-29-51)81-65-45(5)42(2)43(3)55(75-65)39-71-36-50-26-16-11-17-27-50;1-4-55-44-39(52-41(46)32-21-13-7-14-22-32)29(3)37(34(50-44)26-47-25-30-17-9-5-10-18-30)54-43-38(51-40(45)31-19-11-6-12-20-31)28(2)36-35(49-43)27-48-42(53-36)33-23-15-8-16-24-33;1-5-47-37-33(45-35(40)28-19-13-8-14-20-28)24(3)31(29(43-37)22-41-21-26-15-9-6-10-16-26)46-36-32(23(2)30(38)25(4)42-36)44-34(39)27-17-11-7-12-18-27;2*2-1-3;1-7(2)10(8(3)4)9(5)6;1-6(2)8(5)7(3)4;1-5-7(4)6(2)3/h11-35,42-49,55-62,65-68H,10,36-41H2,1-9H3;5-24,28-29,34-39,42-44H,4,25-27H2,1-3H3;6-20,23-25,29-33,36-38H,5,21-22H2,1-4H3;;;;;/t42-,43-,44+,45?,46?,47-,48-,49?,55?,56?,57?,58-,59+,60-,61?,62?,65+,66+,67-,68-;28-,29-,34?,35?,36-,37-,38?,39?,42?,43-,44-;23-,24-,25?,29?,30-,31-,32?,33?,36-,37-;;;;;/m000...../s1
InChIKeyFWOUUVDUBWONCN-QCWIUAOBSA-N
XLogP15.21
TPSA430.91 Ų
H-Bond Donors1
H-Bond Acceptors40
Rotatable Bonds56
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002951.55
LogP ≤ 515.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze CID 158234512 with MolForge

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Launch Full Analysis

Related Compounds

(4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol
CID 123506585
(4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(4aS,6S,8aS)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3S,6S)-3-hydroxy-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol
CID 159087646
[(6R,8S,8aS)-6-[(3S,4S,6S)-5-benzoyloxy-6-ethylsulfanyl-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate;(3S,4S,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(3S,4R,6R)-6-[(3S,4R,6R)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid;[(4S,5R)-4-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,4S,5S)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 160607215
[6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 160614216
[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 123875536
[(6S,7S,8aS)-6-[(3R,6S)-4,5-dibenzoyloxy-2-(butoxymethyl)-6-ethylsulfanyloxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 130360668
[(6R,8S,8aS)-6-[(3S,4S,6R)-5-benzoyloxy-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-2-ethyl-4-methyloxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 122579206
(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-8-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 101414844
(2R,4aR,6R,7S,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-8-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11343568
[(2S,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 71761998
[(2S,4S,5R)-2-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[[(6R,8R,8aS)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(5-azidopentoxy)-2-ethyl-4-methyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-2-ethyl-4-methyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 160547257
[(6S,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-6-[(3S,4S,6R)-5-methyl-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 146030921

Frequently Asked Questions

What is the IUPAC name of CID 158234512?
The IUPAC name of CID 158234512 (CID 158234512) is not available.
What is the SMILES notation for CID 158234512?
The canonical SMILES for CID 158234512 is CCS[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(C)[C@@H](O)[C@H](C)C2OC(=O)c2ccccc2)[C@H](C)C1OC(=O)c1ccccc1.CCS[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(C)[C@@H](O[C@H]3OC(COCc4ccccc4)[C@H](O[C@H]4OC(COCc5ccccc5)[C@@H](C)[C@H](C)C4C)[C@H](C)C3C)[C@H](C)C2OC(=O)c2ccccc2)[C@H](C)C1OC(=O)c1ccccc1.CCS[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC3COC(c4ccccc4)O[C@H]3[C@H](C)C2OC(=O)c2ccccc2)[C@H](C)C1OC(=O)c1ccccc1.O=C=O.O=C=O.[B]B([B])B(B([B])[B])B([B])[B].[B]B([B])B([B])B([B])[B].[B][B]B([B])B([B])[B].
What is the InChIKey of CID 158234512?
The InChIKey is FWOUUVDUBWONCN-QCWIUAOBSA-N. The full InChI is InChI=1S/C68H86O14S.C44H48O10S.C37H44O9S.2CO2.B10.B8.B7/c1-10-83-68-62(79-64(70)54-34-24-15-25-35-54)48(8)60(57(77-68)41-73-38-52-30-20-13-21-31-52)82-67-61(78-63(69)53-32-22-14-23-33-53)47(7)58(49(9)74-67)80-66-46(6)44(4)59(56(76-66)40-72-37-51-28-18-12-19-29-51)81-65-45(5)42(2)43(3)55(75-65)39-71-36-50-26-16-11-17-27-50;1-4-55-44-39(52-41(46)32-21-13-7-14-22-32)29(3)37(34(50-44)26-47-25-30-17-9-5-10-18-30)54-43-38(51-40(45)31-19-11-6-12-20-31)28(2)36-35(49-43)27-48-42(53-36)33-23-15-8-16-24-33;1-5-47-37-33(45-35(40)28-19-13-8-14-20-28)24(3)31(29(43-37)22-41-21-26-15-9-6-10-16-26)46-36-32(23(2)30(38)25(4)42-36)44-34(39)27-17-11-7-12-18-27;2*2-1-3;1-7(2)10(8(3)4)9(5)6;1-6(2)8(5)7(3)4;1-5-7(4)6(2)3/h11-35,42-49,55-62,65-68H,10,36-41H2,1-9H3;5-24,28-29,34-39,42-44H,4,25-27H2,1-3H3;6-20,23-25,29-33,36-38H,5,21-22H2,1-4H3;;;;;/t42-,43-,44+,45?,46?,47-,48-,49?,55?,56?,57?,58-,59+,60-,61?,62?,65+,66+,67-,68-;28-,29-,34?,35?,36-,37-,38?,39?,42?,43-,44-;23-,24-,25?,29?,30-,31-,32?,33?,36-,37-;;;;;/m000...../s1.
What are the key properties of CID 158234512?
CID 158234512 has a molecular weight of 2951.55 g/mol, XLogP of 15.21, 56 rotatable bonds, 1 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158234512 is sourced from PubChem (CID 158234512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).