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

C45H62O4 — CID 72754651

IUPACmethyl 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
SMILESC=C(C)C1CCC(C)C23CC=C(C)C2(C1)Oc1c(cc2c(c1C)C=CC1C2(C)CCC2(C)C4CC(C)(C(=O)OC)CCC4(C)CCC12C)O3
InChIInChI=1S/C45H62O4/c1-27(2)31-13-12-28(3)44-17-16-29(4)45(44,25-31)49-37-30(5)32-14-15-35-41(8,33(32)24-34(37)48-44)21-23-43(10)36-26-40(7,38(46)47-11)19-18-39(36,6)20-22-42(35,43)9/h14-16,24,28,31,35-36H,1,12-13,17-23,25-26H2,2-11H3
InChIKeyYCBLLXLXUDSMOB-UHFFFAOYSA-N
MW666.99 g/mol
LogP11.09
Rot. Bonds2

About 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

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 (PubChem CID 72754651) has the molecular formula C45H62O4 and a molecular weight of 666.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID72754651
Molecular FormulaC45H62O4
Molecular Weight666.99 g/mol
Exact Mass666.46
IUPAC Namemethyl 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
SMILESC=C(C)C1CCC(C)C23CC=C(C)C2(C1)Oc1c(cc2c(c1C)C=CC1C2(C)CCC2(C)C4CC(C)(C(=O)OC)CCC4(C)CCC12C)O3
InChIInChI=1S/C45H62O4/c1-27(2)31-13-12-28(3)44-17-16-29(4)45(44,25-31)49-37-30(5)32-14-15-35-41(8,33(32)24-34(37)48-44)21-23-43(10)36-26-40(7,38(46)47-11)19-18-39(36,6)20-22-42(35,43)9/h14-16,24,28,31,35-36H,1,12-13,17-23,25-26H2,2-11H3
InChIKeyYCBLLXLXUDSMOB-UHFFFAOYSA-N
XLogP11.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.99
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
(1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-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),4,22,32-tetraene-13,21-dione
CID 162908486
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
(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 (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
methyl 6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate
CID 162818362
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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C1CCC(C)C23CC=C(C)C2(C1)Oc1c(cc2c(c1C)C=CC1C2(C)CCC2(C)C4CC(C)(C(=O)OC)CCC4(C)CCC12C)O3.
What is the InChIKey of 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?
The InChIKey is YCBLLXLXUDSMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62O4/c1-27(2)31-13-12-28(3)44-17-16-29(4)45(44,25-31)49-37-30(5)32-14-15-35-41(8,33(32)24-34(37)48-44)21-23-43(10)36-26-40(7,38(46)47-11)19-18-39(36,6)20-22-42(35,43)9/h14-16,24,28,31,35-36H,1,12-13,17-23,25-26H2,2-11H3.
What are the key properties of 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?
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 has a molecular weight of 666.99 g/mol, XLogP of 11.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72754651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).