(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[hydroxy-[4-(3-phenylmethoxypropoxy)phenyl]methyl]-4-methylindol-1-yl]oxane-3,4,5-triol;4-methyl-2,3-dihydro-1H-indole;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-hydroxybenzoyl)-4-methylindol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2,3-dihydroindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[4-(3-phenylmethoxypropoxy)benzoyl]indol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(3-phenylmethoxypropoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate

C197H223N7O60 — CID 158275820

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[hydroxy-[4-(3-phenylmethoxypropoxy)phenyl]methyl]-4-methylindol-1-yl]oxane-3,4,5-triol;4-methyl-2,3-dihydro-1H-indole;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-hydroxybenzoyl)-4-methylindol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2,3-dihydroindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[4-(3-phenylmethoxypropoxy)benzoyl]indol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(3-phenylmethoxypropoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N2CCc3c(C)cccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2cc(C(=O)c3ccc(O)cc3)c3c(C)cccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2cc(C(=O)c3ccc(OCCCOCc4ccccc4)cc3)c3c(C)cccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2cc(Cc3ccc(OCCCOCc4ccccc4)cc3)c3c(C)cccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2ccc3c(C)cccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.Cc1cccc2c1CCN2.Cc1cccc2c1c(C(O)c1ccc(OCCCOCc3ccccc3)cc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C40H43NO12.C40H45NO11.C32H37NO8.C30H31NO11.C23H29NO9.C23H27NO9.C9H11N/c1-24-11-9-14-33-35(24)32(36(46)30-15-17-31(18-16-30)48-20-10-19-47-22-29-12-7-6-8-13-29)21-41(33)40-39(52-28(5)45)38(51-27(4)44)37(50-26(3)43)34(53-40)23-49-25(2)42;1-25-11-9-14-34-36(25)32(21-30-15-17-33(18-16-30)47-20-10-19-46-23-31-12-7-6-8-13-31)22-41(34)40-39(51-29(5)45)38(50-28(4)44)37(49-27(3)43)35(52-40)24-48-26(2)42;1-20-7-5-10-25-27(20)24(17-33(25)32-31(38)30(37)29(36)26(18-34)41-32)28(35)22-11-13-23(14-12-22)40-16-6-15-39-19-21-8-3-2-4-9-21;1-15-7-6-8-23-25(15)22(26(37)20-9-11-21(36)12-10-20)13-31(23)30-29(41-19(5)35)28(40-18(4)34)27(39-17(3)33)24(42-30)14-38-16(2)32;2*1-12-7-6-8-18-17(12)9-10-24(18)23-22(32-16(5)28)21(31-15(4)27)20(30-14(3)26)19(33-23)11-29-13(2)25;1-7-3-2-4-9-8(7)5-6-10-9/h6-9,11-18,21,34,37-40H,10,19-20,22-23H2,1-5H3;6-9,11-18,22,35,37-40H,10,19-21,23-24H2,1-5H3;2-5,7-14,17,26,28-32,34-38H,6,15-16,18-19H2,1H3;6-13,24,27-30,36H,14H2,1-5H3;6-8,19-23H,9-11H2,1-5H3;6-10,19-23H,11H2,1-5H3;2-4,10H,5-6H2,1H3/t34-,37-,38+,39-,40-;35-,37-,38+,39-,40-;26-,28?,29-,30?,31-,32-;24-,27-,28+,29-,30-;2*19-,20-,21+,22-,23-;/m111111./s1
InChIKeyGJOZVTROGZHXQG-PSZPJRBRSA-N
MW3648.94 g/mol
LogP22.94
Rot. Bonds61

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[hydroxy-[4-(3-phenylmethoxypropoxy)phenyl]methyl]-4-methylindol-1-yl]oxane-3,4,5-triol;4-methyl-2,3-dihydro-1H-indole;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-hydroxybenzoyl)-4-methylindol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2,3-dihydroindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[4-(3-phenylmethoxypropoxy)benzoyl]indol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(3-phenylmethoxypropoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[hydroxy-[4-(3-phenylmethoxypropoxy)phenyl]methyl]-4-methylindol-1-yl]oxane-3,4,5-triol;4-methyl-2,3-dihydro-1H-indole;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-hydroxybenzoyl)-4-methylindol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2,3-dihydroindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[4-(3-phenylmethoxypropoxy)benzoyl]indol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(3-phenylmethoxypropoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 158275820) has the molecular formula C197H223N7O60 and a molecular weight of 3648.94 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[hydroxy-[4-(3-phenylmethoxypropoxy)phenyl]methyl]-4-methylindol-1-yl]oxane-3,4,5-triol;4-methyl-2,3-dihydro-1H-indole;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-hydroxybenzoyl)-4-methylindol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2,3-dihydroindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[4-(3-phenylmethoxypropoxy)benzoyl]indol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(3-phenylmethoxypropoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[hydroxy-[4-(3-phenylmethoxypropoxy)phenyl]methyl]-4-methylindol-1-yl]oxane-3,4,5-triol;4-methyl-2,3-dihydro-1H-indole;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-hydroxybenzoyl)-4-methylindol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2,3-dihydroindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[4-(3-phenylmethoxypropoxy)benzoyl]indol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(3-phenylmethoxypropoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate
PubChem CID158275820
Molecular FormulaC197H223N7O60
Molecular Weight3648.94 g/mol
Exact Mass3646.46
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[hydroxy-[4-(3-phenylmethoxypropoxy)phenyl]methyl]-4-methylindol-1-yl]oxane-3,4,5-triol;4-methyl-2,3-dihydro-1H-indole;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-hydroxybenzoyl)-4-methylindol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2,3-dihydroindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[4-(3-phenylmethoxypropoxy)benzoyl]indol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(3-phenylmethoxypropoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N2CCc3c(C)cccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2cc(C(=O)c3ccc(O)cc3)c3c(C)cccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2cc(C(=O)c3ccc(OCCCOCc4ccccc4)cc3)c3c(C)cccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2cc(Cc3ccc(OCCCOCc4ccccc4)cc3)c3c(C)cccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2ccc3c(C)cccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.Cc1cccc2c1CCN2.Cc1cccc2c1c(C(O)c1ccc(OCCCOCc3ccccc3)cc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C40H43NO12.C40H45NO11.C32H37NO8.C30H31NO11.C23H29NO9.C23H27NO9.C9H11N/c1-24-11-9-14-33-35(24)32(36(46)30-15-17-31(18-16-30)48-20-10-19-47-22-29-12-7-6-8-13-29)21-41(33)40-39(52-28(5)45)38(51-27(4)44)37(50-26(3)43)34(53-40)23-49-25(2)42;1-25-11-9-14-34-36(25)32(21-30-15-17-33(18-16-30)47-20-10-19-46-23-31-12-7-6-8-13-31)22-41(34)40-39(51-29(5)45)38(50-28(4)44)37(49-27(3)43)35(52-40)24-48-26(2)42;1-20-7-5-10-25-27(20)24(17-33(25)32-31(38)30(37)29(36)26(18-34)41-32)28(35)22-11-13-23(14-12-22)40-16-6-15-39-19-21-8-3-2-4-9-21;1-15-7-6-8-23-25(15)22(26(37)20-9-11-21(36)12-10-20)13-31(23)30-29(41-19(5)35)28(40-18(4)34)27(39-17(3)33)24(42-30)14-38-16(2)32;2*1-12-7-6-8-18-17(12)9-10-24(18)23-22(32-16(5)28)21(31-15(4)27)20(30-14(3)26)19(33-23)11-29-13(2)25;1-7-3-2-4-9-8(7)5-6-10-9/h6-9,11-18,21,34,37-40H,10,19-20,22-23H2,1-5H3;6-9,11-18,22,35,37-40H,10,19-21,23-24H2,1-5H3;2-5,7-14,17,26,28-32,34-38H,6,15-16,18-19H2,1H3;6-13,24,27-30,36H,14H2,1-5H3;6-8,19-23H,9-11H2,1-5H3;6-10,19-23H,11H2,1-5H3;2-4,10H,5-6H2,1H3/t34-,37-,38+,39-,40-;35-,37-,38+,39-,40-;26-,28?,29-,30?,31-,32-;24-,27-,28+,29-,30-;2*19-,20-,21+,22-,23-;/m111111./s1
InChIKeyGJOZVTROGZHXQG-PSZPJRBRSA-N
XLogP22.94
TPSA832.20 Ų
H-Bond Donors7
H-Bond Acceptors67
Rotatable Bonds61
Heavy Atoms264
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003648.94
LogP ≤ 522.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1067

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[hydroxy-[4-(3-phenylmethoxypropoxy)phenyl]methyl]-4-methylindol-1-yl]oxane-3,4,5-triol;4-methyl-2,3-dihydro-1H-indole;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-hydroxybenzoyl)-4-methylindol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2,3-dihydroindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[4-(3-phenylmethoxypropoxy)benzoyl]indol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(3-phenylmethoxypropoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 90298193
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
CID 59739948
1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carboxylic acid
CID 11283251
[(2R,3S,4R,6R)-3-acetyloxy-2-(1-hydroxyethoxymethyl)-6-[4-methyl-3-(4-phenylmethoxybenzoyl)indol-1-yl]oxan-4-yl] acetate
CID 130331577
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-chlorobenzoyl)indol-1-yl]oxan-2-yl]methyl acetate
CID 67198660
[(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-4-fluoroindol-1-yl]oxan-2-yl]methyl 2-deuterioacetate
CID 141233909
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 67199097
[(2R,3R,4S,5R)-6-[4-chloro-3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 141233930
4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide
CID 59740083
acetic acid;[4-acetyloxy-6-[3-[[4-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propoxy]phenyl]methyl]-4-methylindol-1-yl]oxan-2-yl]methyl acetate;ethane
CID 144840184
3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole
CID 69244545
[(2R,3R,4R)-3,4,5-triacetyloxy-2-[3-[[4-(3-hydroxypropoxy)phenyl]methyl]-4-methylindol-1-yl]-3,4-dihydro-2H-pyran-6-yl]methyl acetate
CID 163853710

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[hydroxy-[4-(3-phenylmethoxypropoxy)phenyl]methyl]-4-methylindol-1-yl]oxane-3,4,5-triol;4-methyl-2,3-dihydro-1H-indole;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-hydroxybenzoyl)-4-methylindol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2,3-dihydroindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[4-(3-phenylmethoxypropoxy)benzoyl]indol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(3-phenylmethoxypropoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[hydroxy-[4-(3-phenylmethoxypropoxy)phenyl]methyl]-4-methylindol-1-yl]oxane-3,4,5-triol;4-methyl-2,3-dihydro-1H-indole;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-hydroxybenzoyl)-4-methylindol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2,3-dihydroindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[4-(3-phenylmethoxypropoxy)benzoyl]indol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(3-phenylmethoxypropoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate (CID 158275820) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[hydroxy-[4-(3-phenylmethoxypropoxy)phenyl]methyl]-4-methylindol-1-yl]oxane-3,4,5-triol;4-methyl-2,3-dihydro-1H-indole;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-hydroxybenzoyl)-4-methylindol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2,3-dihydroindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[4-(3-phenylmethoxypropoxy)benzoyl]indol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(3-phenylmethoxypropoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[hydroxy-[4-(3-phenylmethoxypropoxy)phenyl]methyl]-4-methylindol-1-yl]oxane-3,4,5-triol;4-methyl-2,3-dihydro-1H-indole;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-hydroxybenzoyl)-4-methylindol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2,3-dihydroindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[4-(3-phenylmethoxypropoxy)benzoyl]indol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(3-phenylmethoxypropoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[hydroxy-[4-(3-phenylmethoxypropoxy)phenyl]methyl]-4-methylindol-1-yl]oxane-3,4,5-triol;4-methyl-2,3-dihydro-1H-indole;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-hydroxybenzoyl)-4-methylindol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2,3-dihydroindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[4-(3-phenylmethoxypropoxy)benzoyl]indol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(3-phenylmethoxypropoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](N2CCc3c(C)cccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2cc(C(=O)c3ccc(O)cc3)c3c(C)cccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2cc(C(=O)c3ccc(OCCCOCc4ccccc4)cc3)c3c(C)cccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2cc(Cc3ccc(OCCCOCc4ccccc4)cc3)c3c(C)cccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2ccc3c(C)cccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.Cc1cccc2c1CCN2.Cc1cccc2c1c(C(O)c1ccc(OCCCOCc3ccccc3)cc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[hydroxy-[4-(3-phenylmethoxypropoxy)phenyl]methyl]-4-methylindol-1-yl]oxane-3,4,5-triol;4-methyl-2,3-dihydro-1H-indole;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-hydroxybenzoyl)-4-methylindol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2,3-dihydroindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[4-(3-phenylmethoxypropoxy)benzoyl]indol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(3-phenylmethoxypropoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is GJOZVTROGZHXQG-PSZPJRBRSA-N. The full InChI is InChI=1S/C40H43NO12.C40H45NO11.C32H37NO8.C30H31NO11.C23H29NO9.C23H27NO9.C9H11N/c1-24-11-9-14-33-35(24)32(36(46)30-15-17-31(18-16-30)48-20-10-19-47-22-29-12-7-6-8-13-29)21-41(33)40-39(52-28(5)45)38(51-27(4)44)37(50-26(3)43)34(53-40)23-49-25(2)42;1-25-11-9-14-34-36(25)32(21-30-15-17-33(18-16-30)47-20-10-19-46-23-31-12-7-6-8-13-31)22-41(34)40-39(51-29(5)45)38(50-28(4)44)37(49-27(3)43)35(52-40)24-48-26(2)42;1-20-7-5-10-25-27(20)24(17-33(25)32-31(38)30(37)29(36)26(18-34)41-32)28(35)22-11-13-23(14-12-22)40-16-6-15-39-19-21-8-3-2-4-9-21;1-15-7-6-8-23-25(15)22(26(37)20-9-11-21(36)12-10-20)13-31(23)30-29(41-19(5)35)28(40-18(4)34)27(39-17(3)33)24(42-30)14-38-16(2)32;2*1-12-7-6-8-18-17(12)9-10-24(18)23-22(32-16(5)28)21(31-15(4)27)20(30-14(3)26)19(33-23)11-29-13(2)25;1-7-3-2-4-9-8(7)5-6-10-9/h6-9,11-18,21,34,37-40H,10,19-20,22-23H2,1-5H3;6-9,11-18,22,35,37-40H,10,19-21,23-24H2,1-5H3;2-5,7-14,17,26,28-32,34-38H,6,15-16,18-19H2,1H3;6-13,24,27-30,36H,14H2,1-5H3;6-8,19-23H,9-11H2,1-5H3;6-10,19-23H,11H2,1-5H3;2-4,10H,5-6H2,1H3/t34-,37-,38+,39-,40-;35-,37-,38+,39-,40-;26-,28?,29-,30?,31-,32-;24-,27-,28+,29-,30-;2*19-,20-,21+,22-,23-;/m111111./s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[hydroxy-[4-(3-phenylmethoxypropoxy)phenyl]methyl]-4-methylindol-1-yl]oxane-3,4,5-triol;4-methyl-2,3-dihydro-1H-indole;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-hydroxybenzoyl)-4-methylindol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2,3-dihydroindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[4-(3-phenylmethoxypropoxy)benzoyl]indol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(3-phenylmethoxypropoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[hydroxy-[4-(3-phenylmethoxypropoxy)phenyl]methyl]-4-methylindol-1-yl]oxane-3,4,5-triol;4-methyl-2,3-dihydro-1H-indole;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-hydroxybenzoyl)-4-methylindol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2,3-dihydroindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[4-(3-phenylmethoxypropoxy)benzoyl]indol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(3-phenylmethoxypropoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 3648.94 g/mol, XLogP of 22.94, 61 rotatable bonds, 7 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[hydroxy-[4-(3-phenylmethoxypropoxy)phenyl]methyl]-4-methylindol-1-yl]oxane-3,4,5-triol;4-methyl-2,3-dihydro-1H-indole;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-hydroxybenzoyl)-4-methylindol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2,3-dihydroindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[4-(3-phenylmethoxypropoxy)benzoyl]indol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(3-phenylmethoxypropoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 158275820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).