dimethyl (3S,8R,11S,14R,16R,17S,20R,24S,29R,32S,35R,38S,41R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-dicarboxylate

C60H82O8 — CID 10677283

IUPACdimethyl (3S,8R,11S,14R,16R,17S,20R,24S,29R,32S,35R,38S,41R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-dicarboxylate
SMILESCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4C=Cc5c(cc6c(c5C)O[C@@]5(C)C7=CCC8[C@@](C)(CC[C@@]9(C)[C@@H]%10C[C@](C)(C(=O)OC)CC[C@]%10(C)CC[C@]89C)C7=CC(=O)[C@@]5(O)O6)[C@]4(C)CC[C@@]3(C)C2C1
InChIInChI=1S/C60H82O8/c1-35-36-15-17-41-53(6,25-29-57(10)43-33-51(4,47(62)65-13)21-19-49(43,2)23-27-55(41,57)8)38(36)31-40-46(35)68-59(12)37-16-18-42-54(7,39(37)32-45(61)60(59,64)67-40)26-30-58(11)44-34-52(5,48(63)66-14)22-20-50(44,3)24-28-56(42,58)9/h15-17,31-32,41-44,64H,18-30,33-34H2,1-14H3/t41?,42?,43?,44-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+,59+,60-/m1/s1
InChIKeyOEKIAWROEMQRJQ-JQBATGKFSA-N
MW931.31 g/mol
LogP12.75
Rot. Bonds2

About dimethyl (3S,8R,11S,14R,16R,17S,20R,24S,29R,32S,35R,38S,41R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-dicarboxylate

dimethyl (3S,8R,11S,14R,16R,17S,20R,24S,29R,32S,35R,38S,41R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-dicarboxylate (PubChem CID 10677283) has the molecular formula C60H82O8 and a molecular weight of 931.31 g/mol. Its IUPAC name is dimethyl (3S,8R,11S,14R,16R,17S,20R,24S,29R,32S,35R,38S,41R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,8R,11S,14R,16R,17S,20R,24S,29R,32S,35R,38S,41R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-dicarboxylate
PubChem CID10677283
Molecular FormulaC60H82O8
Molecular Weight931.31 g/mol
Exact Mass930.60
IUPAC Namedimethyl (3S,8R,11S,14R,16R,17S,20R,24S,29R,32S,35R,38S,41R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-dicarboxylate
SMILESCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4C=Cc5c(cc6c(c5C)O[C@@]5(C)C7=CCC8[C@@](C)(CC[C@@]9(C)[C@@H]%10C[C@](C)(C(=O)OC)CC[C@]%10(C)CC[C@]89C)C7=CC(=O)[C@@]5(O)O6)[C@]4(C)CC[C@@]3(C)C2C1
InChIInChI=1S/C60H82O8/c1-35-36-15-17-41-53(6,25-29-57(10)43-33-51(4,47(62)65-13)21-19-49(43,2)23-27-55(41,57)8)38(36)31-40-46(35)68-59(12)37-16-18-42-54(7,39(37)32-45(61)60(59,64)67-40)26-30-58(11)44-34-52(5,48(63)66-14)22-20-50(44,3)24-28-56(42,58)9/h15-17,31-32,41-44,64H,18-30,33-34H2,1-14H3/t41?,42?,43?,44-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+,59+,60-/m1/s1
InChIKeyOEKIAWROEMQRJQ-JQBATGKFSA-N
XLogP12.75
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.31
LogP ≤ 512.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl (3S,8R,11S,14R,16R,17S,20R,24S,29R,32S,35R,38S,41R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-dicarboxylate with MolForge

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Related Compounds

methyl 6,9,12,15,18,23,31,34-octamethyl-28-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate
CID 72754651
methyl (2R,5S,6R,8R,11S,14R,15R,22R,25S,28S,31S)-2,5,8,11,14,19,22,28-octamethyl-25-prop-1-en-2-yl-21,32-dioxaoctacyclo[16.16.0.02,15.05,14.06,11.020,33.022,31.023,29]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate
CID 162951943
trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.09,22.010,19.013,18.028,41.029,38.032,37.044,69.046,67.047,64.050,63.051,60.054,59]heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylate
CID 163067695
methyl (3R,8S,11S,14S,16R,17S,20R,24R,29R,32S,33R,35S,38S,41S)-14-formyl-24-hydroxy-14-(methoxymethyl)-3,8,11,17,20,29,32,35,38,41,46-undecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-35-carboxylate
CID 102086093
trimethyl (2S,7R,10S,11R,12R,16R,19R,27R,29R,32S,35R,37R,38S,41R,46S,50R,53S,54R,56R,59S,62S,67S)-46-hydroxy-7,10,12,16,19,24,29,32,35,38,41,50,53,56,59,62,67,70-octadecamethyl-47-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.07,20.010,19.011,16.028,41.029,38.032,37.044,69.046,67.049,66.050,63.053,62.054,59]heptaconta-1(70),4(25),5,23,42,44(69),48,63,65-nonaene-12,35,56-tricarboxylate
CID 44566345
methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate
CID 102207973
methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate
CID 102207978
6,9,12,15,18,23,31,34-octamethyl-28-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,20,22,33-pentaen-13-one
CID 73316439
methyl (1S,6R,9S,10R,12R,15S,18S,26S,27R,30S)-6,9,12,15,18,23,27,32-octamethyl-21-oxo-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,19,22,32-pentaene-12-carboxylate
CID 163037644
(6aS,6bR,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydro-6aH-picene-2,3-diol
CID 66583430
methyl 10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate
CID 163084565
methyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate
CID 15720151

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,8R,11S,14R,16R,17S,20R,24S,29R,32S,35R,38S,41R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-dicarboxylate?
The IUPAC name of dimethyl (3S,8R,11S,14R,16R,17S,20R,24S,29R,32S,35R,38S,41R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-dicarboxylate (CID 10677283) is dimethyl (3S,8R,11S,14R,16R,17S,20R,24S,29R,32S,35R,38S,41R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-dicarboxylate.
What is the SMILES notation for dimethyl (3S,8R,11S,14R,16R,17S,20R,24S,29R,32S,35R,38S,41R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-dicarboxylate?
The canonical SMILES for dimethyl (3S,8R,11S,14R,16R,17S,20R,24S,29R,32S,35R,38S,41R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-dicarboxylate is COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4C=Cc5c(cc6c(c5C)O[C@@]5(C)C7=CCC8[C@@](C)(CC[C@@]9(C)[C@@H]%10C[C@](C)(C(=O)OC)CC[C@]%10(C)CC[C@]89C)C7=CC(=O)[C@@]5(O)O6)[C@]4(C)CC[C@@]3(C)C2C1.
What is the InChIKey of dimethyl (3S,8R,11S,14R,16R,17S,20R,24S,29R,32S,35R,38S,41R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-dicarboxylate?
The InChIKey is OEKIAWROEMQRJQ-JQBATGKFSA-N. The full InChI is InChI=1S/C60H82O8/c1-35-36-15-17-41-53(6,25-29-57(10)43-33-51(4,47(62)65-13)21-19-49(43,2)23-27-55(41,57)8)38(36)31-40-46(35)68-59(12)37-16-18-42-54(7,39(37)32-45(61)60(59,64)67-40)26-30-58(11)44-34-52(5,48(63)66-14)22-20-50(44,3)24-28-56(42,58)9/h15-17,31-32,41-44,64H,18-30,33-34H2,1-14H3/t41?,42?,43?,44-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+,59+,60-/m1/s1.
What are the key properties of dimethyl (3S,8R,11S,14R,16R,17S,20R,24S,29R,32S,35R,38S,41R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-dicarboxylate?
dimethyl (3S,8R,11S,14R,16R,17S,20R,24S,29R,32S,35R,38S,41R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-dicarboxylate has a molecular weight of 931.31 g/mol, XLogP of 12.75, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,8R,11S,14R,16R,17S,20R,24S,29R,32S,35R,38S,41R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-dicarboxylate is sourced from PubChem (CID 10677283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).