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

C43H58O3 — CID 73316439

IUPAC6,9,12,15,18,23,31,34-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
SMILESC=C(C)C1CCC(C)C23CC=C(C)C2(C1)Oc1c(cc2c(c1C)C=CC1C2(C)CCC2(C)C4CC(C)C(=O)CC4(C)CCC12C)O3
InChIInChI=1S/C43H58O3/c1-25(2)30-12-11-27(4)42-16-15-28(5)43(42,23-30)46-37-29(6)31-13-14-35-39(8,32(31)22-34(37)45-42)18-20-41(10)36-21-26(3)33(44)24-38(36,7)17-19-40(35,41)9/h13-15,22,26-27,30,35-36H,1,11-12,16-21,23-24H2,2-10H3
InChIKeyLKMJXPLHBAYNQG-UHFFFAOYSA-N
MW622.93 g/mol
LogP10.73
Rot. Bonds1

About 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

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 (PubChem CID 73316439) has the molecular formula C43H58O3 and a molecular weight of 622.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,9,12,15,18,23,31,34-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
PubChem CID73316439
Molecular FormulaC43H58O3
Molecular Weight622.93 g/mol
Exact Mass622.44
IUPAC Name6,9,12,15,18,23,31,34-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
SMILESC=C(C)C1CCC(C)C23CC=C(C)C2(C1)Oc1c(cc2c(c1C)C=CC1C2(C)CCC2(C)C4CC(C)C(=O)CC4(C)CCC12C)O3
InChIInChI=1S/C43H58O3/c1-25(2)30-12-11-27(4)42-16-15-28(5)43(42,23-30)46-37-29(6)31-13-14-35-39(8,32(31)22-34(37)45-42)18-20-41(10)36-21-26(3)33(44)24-38(36,7)17-19-40(35,41)9/h13-15,22,26-27,30,35-36H,1,11-12,16-21,23-24H2,2-10H3
InChIKeyLKMJXPLHBAYNQG-UHFFFAOYSA-N
XLogP10.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.93
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 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
(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,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
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
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
(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
3,6-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione
CID 73105600
(3S,4S,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-3,4-dimethoxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione
CID 158437257
6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one
CID 164910073
(3S,5R,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
CID 42608177
(4R,5S,6R,9R)-2,4,6-trimethyl-9-prop-1-en-2-yl-1-oxa-3-azaspiro[4.5]dec-2-ene
CID 10262949
(3R,5S,6R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
CID 25200393

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C1CCC(C)C23CC=C(C)C2(C1)Oc1c(cc2c(c1C)C=CC1C2(C)CCC2(C)C4CC(C)C(=O)CC4(C)CCC12C)O3.
What is the InChIKey of 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?
The InChIKey is LKMJXPLHBAYNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58O3/c1-25(2)30-12-11-27(4)42-16-15-28(5)43(42,23-30)46-37-29(6)31-13-14-35-39(8,32(31)22-34(37)45-42)18-20-41(10)36-21-26(3)33(44)24-38(36,7)17-19-40(35,41)9/h13-15,22,26-27,30,35-36H,1,11-12,16-21,23-24H2,2-10H3.
What are the key properties of 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?
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 has a molecular weight of 622.93 g/mol, XLogP of 10.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73316439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).