(11R,14R,24R,25R,27S,33R,36R,37R,45S)-45-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,24,26,29,30,31,34,35,36-tetradecahydroxy-25-methyl-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,12,23(46),28(44),29,31,34-nonaene-4,17,22,39,43-pentone;ethane

C69H88O30 — CID 159508529

IUPAC(11R,14R,24R,25R,27S,33R,36R,37R,45S)-45-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,24,26,29,30,31,34,35,36-tetradecahydroxy-25-methyl-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,12,23(46),28(44),29,31,34-nonaene-4,17,22,39,43-pentone;ethane
SMILESCC.CC.CC.CC.CC.CC.C[C@@H]1C(O)[C@H]2C=C(C(=O)OC3COC(=O)C4C[C@@H](O)C(O)=C(O)[C@H]4c4c(cc(O)c(O)c4O)C(=O)OC3C3OC(=O)c4c2c(O)c(O)c(O)c4[C@@H]2C(O)=C(O)[C@H](O)[C@H]4C2C(=O)OC3[C@@H]4c2c(O)cc(O)c3c2OC(c2ccc(O)c(O)c2)[C@@H](O)C3)[C@@H]1O
InChIInChI=1S/C57H52O30.6C2H6/c1-11-36(65)14-5-17(37(11)66)55(79)83-25-10-82-53(77)15-7-22(62)38(67)40(69)27(15)28-16(8-23(63)39(68)41(28)70)54(78)85-50(25)52-51-33(29-21(61)9-19(59)13-6-24(64)48(84-49(13)29)12-2-3-18(58)20(60)4-12)32-35(57(81)86-51)31(44(73)47(76)45(32)74)30-34(56(80)87-52)26(14)42(71)46(75)43(30)72;6*1-2/h2-5,8-9,11,14-15,22,24-25,27,31-33,35-37,45,48,50-52,58-76H,6-7,10H2,1H3;6*1-2H3/t11-,14+,15?,22-,24+,25?,27-,31+,32-,33-,35?,36?,37-,45-,48?,50?,51?,52?;;;;;;/m1....../s1
InChIKeyMAHOFHFNLUTXTL-UMSUSKDLSA-N
MW1397.43 g/mol
LogP7.08
Rot. Bonds2

About (11R,14R,24R,25R,27S,33R,36R,37R,45S)-45-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,24,26,29,30,31,34,35,36-tetradecahydroxy-25-methyl-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,12,23(46),28(44),29,31,34-nonaene-4,17,22,39,43-pentone;ethane

(11R,14R,24R,25R,27S,33R,36R,37R,45S)-45-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,24,26,29,30,31,34,35,36-tetradecahydroxy-25-methyl-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,12,23(46),28(44),29,31,34-nonaene-4,17,22,39,43-pentone;ethane (PubChem CID 159508529) has the molecular formula C69H88O30 and a molecular weight of 1397.43 g/mol. Its IUPAC name is (11R,14R,24R,25R,27S,33R,36R,37R,45S)-45-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,24,26,29,30,31,34,35,36-tetradecahydroxy-25-methyl-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,12,23(46),28(44),29,31,34-nonaene-4,17,22,39,43-pentone;ethane.

Molecular Properties

Compound Name(11R,14R,24R,25R,27S,33R,36R,37R,45S)-45-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,24,26,29,30,31,34,35,36-tetradecahydroxy-25-methyl-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,12,23(46),28(44),29,31,34-nonaene-4,17,22,39,43-pentone;ethane
PubChem CID159508529
Molecular FormulaC69H88O30
Molecular Weight1397.43 g/mol
Exact Mass1396.54
IUPAC Name(11R,14R,24R,25R,27S,33R,36R,37R,45S)-45-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,24,26,29,30,31,34,35,36-tetradecahydroxy-25-methyl-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,12,23(46),28(44),29,31,34-nonaene-4,17,22,39,43-pentone;ethane
SMILESCC.CC.CC.CC.CC.CC.C[C@@H]1C(O)[C@H]2C=C(C(=O)OC3COC(=O)C4C[C@@H](O)C(O)=C(O)[C@H]4c4c(cc(O)c(O)c4O)C(=O)OC3C3OC(=O)c4c2c(O)c(O)c(O)c4[C@@H]2C(O)=C(O)[C@H](O)[C@H]4C2C(=O)OC3[C@@H]4c2c(O)cc(O)c3c2OC(c2ccc(O)c(O)c2)[C@@H](O)C3)[C@@H]1O
InChIInChI=1S/C57H52O30.6C2H6/c1-11-36(65)14-5-17(37(11)66)55(79)83-25-10-82-53(77)15-7-22(62)38(67)40(69)27(15)28-16(8-23(63)39(68)41(28)70)54(78)85-50(25)52-51-33(29-21(61)9-19(59)13-6-24(64)48(84-49(13)29)12-2-3-18(58)20(60)4-12)32-35(57(81)86-51)31(44(73)47(76)45(32)74)30-34(56(80)87-52)26(14)42(71)46(75)43(30)72;6*1-2/h2-5,8-9,11,14-15,22,24-25,27,31-33,35-37,45,48,50-52,58-76H,6-7,10H2,1H3;6*1-2H3/t11-,14+,15?,22-,24+,25?,27-,31+,32-,33-,35?,36?,37-,45-,48?,50?,51?,52?;;;;;;/m1....../s1
InChIKeyMAHOFHFNLUTXTL-UMSUSKDLSA-N
XLogP7.08
TPSA525.10 Ų
H-Bond Donors19
H-Bond Acceptors30
Rotatable Bonds2
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001397.43
LogP ≤ 57.08
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (11R,14R,24R,25R,27S,33R,36R,37R,45S)-45-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,24,26,29,30,31,34,35,36-tetradecahydroxy-25-methyl-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,12,23(46),28(44),29,31,34-nonaene-4,17,22,39,43-pentone;ethane with MolForge

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Related Compounds

(1S,2S,19S,20S,22R)-20-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone
CID 163070279
2-[[(1R,2R,20R,42R,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,25,26,27,30,31,32,35,36,37-tetradecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-14-yl]oxy]-3,4,5-trihydroxybenzoic acid
CID 163002713
[(10R,11S)-10-[(14R,15R,19R)-19-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
CID 163015869
[(10R,11R)-10-[(15S,19R)-19-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
CID 163015866
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,8S,10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-methyl-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 102299943
7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.040,45.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40(45),46-hexadecaene-4,17,22,36,52,55-hexone
CID 131752719
(1R,8S,9S,13S,14S,15R,27S)-9-(3,4-dihydroxyphenyl)-15-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione
CID 154496299
10-[11-[[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione
CID 131753128
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 102360730
(1R,2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
CID 162934482
(2R,3S,4S,10S)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one
CID 163079073
(2R,3R,4R,10S)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one
CID 159909300

Frequently Asked Questions

What is the IUPAC name of (11R,14R,24R,25R,27S,33R,36R,37R,45S)-45-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,24,26,29,30,31,34,35,36-tetradecahydroxy-25-methyl-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,12,23(46),28(44),29,31,34-nonaene-4,17,22,39,43-pentone;ethane?
The IUPAC name of (11R,14R,24R,25R,27S,33R,36R,37R,45S)-45-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,24,26,29,30,31,34,35,36-tetradecahydroxy-25-methyl-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,12,23(46),28(44),29,31,34-nonaene-4,17,22,39,43-pentone;ethane (CID 159508529) is (11R,14R,24R,25R,27S,33R,36R,37R,45S)-45-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,24,26,29,30,31,34,35,36-tetradecahydroxy-25-methyl-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,12,23(46),28(44),29,31,34-nonaene-4,17,22,39,43-pentone;ethane.
What is the SMILES notation for (11R,14R,24R,25R,27S,33R,36R,37R,45S)-45-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,24,26,29,30,31,34,35,36-tetradecahydroxy-25-methyl-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,12,23(46),28(44),29,31,34-nonaene-4,17,22,39,43-pentone;ethane?
The canonical SMILES for (11R,14R,24R,25R,27S,33R,36R,37R,45S)-45-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,24,26,29,30,31,34,35,36-tetradecahydroxy-25-methyl-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,12,23(46),28(44),29,31,34-nonaene-4,17,22,39,43-pentone;ethane is CC.CC.CC.CC.CC.CC.C[C@@H]1C(O)[C@H]2C=C(C(=O)OC3COC(=O)C4C[C@@H](O)C(O)=C(O)[C@H]4c4c(cc(O)c(O)c4O)C(=O)OC3C3OC(=O)c4c2c(O)c(O)c(O)c4[C@@H]2C(O)=C(O)[C@H](O)[C@H]4C2C(=O)OC3[C@@H]4c2c(O)cc(O)c3c2OC(c2ccc(O)c(O)c2)[C@@H](O)C3)[C@@H]1O.
What is the InChIKey of (11R,14R,24R,25R,27S,33R,36R,37R,45S)-45-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,24,26,29,30,31,34,35,36-tetradecahydroxy-25-methyl-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,12,23(46),28(44),29,31,34-nonaene-4,17,22,39,43-pentone;ethane?
The InChIKey is MAHOFHFNLUTXTL-UMSUSKDLSA-N. The full InChI is InChI=1S/C57H52O30.6C2H6/c1-11-36(65)14-5-17(37(11)66)55(79)83-25-10-82-53(77)15-7-22(62)38(67)40(69)27(15)28-16(8-23(63)39(68)41(28)70)54(78)85-50(25)52-51-33(29-21(61)9-19(59)13-6-24(64)48(84-49(13)29)12-2-3-18(58)20(60)4-12)32-35(57(81)86-51)31(44(73)47(76)45(32)74)30-34(56(80)87-52)26(14)42(71)46(75)43(30)72;6*1-2/h2-5,8-9,11,14-15,22,24-25,27,31-33,35-37,45,48,50-52,58-76H,6-7,10H2,1H3;6*1-2H3/t11-,14+,15?,22-,24+,25?,27-,31+,32-,33-,35?,36?,37-,45-,48?,50?,51?,52?;;;;;;/m1....../s1.
What are the key properties of (11R,14R,24R,25R,27S,33R,36R,37R,45S)-45-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,24,26,29,30,31,34,35,36-tetradecahydroxy-25-methyl-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,12,23(46),28(44),29,31,34-nonaene-4,17,22,39,43-pentone;ethane?
(11R,14R,24R,25R,27S,33R,36R,37R,45S)-45-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,24,26,29,30,31,34,35,36-tetradecahydroxy-25-methyl-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,12,23(46),28(44),29,31,34-nonaene-4,17,22,39,43-pentone;ethane has a molecular weight of 1397.43 g/mol, XLogP of 7.08, 2 rotatable bonds, 19 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,14R,24R,25R,27S,33R,36R,37R,45S)-45-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,24,26,29,30,31,34,35,36-tetradecahydroxy-25-methyl-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,12,23(46),28(44),29,31,34-nonaene-4,17,22,39,43-pentone;ethane is sourced from PubChem (CID 159508529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).