2-[(1R,16S,18S,19R,21S,24R,26S,27R)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile

C38H36N2O2 — CID 10007801

IUPAC2-[(1R,16S,18S,19R,21S,24R,26S,27R)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile
SMILESCOc1c2c(c(OC)c3cc4ccccc4cc13)[C@@H]1C[C@H]2C2C1C1(C)[C@H]3C[C@H](C4C3C3CC[C@@H]4C3=C(C#N)C#N)[C@@]21C
InChIInChI=1S/C38H36N2O2/c1-37-26-14-27(30-21-10-9-20(29(26)30)28(21)19(15-39)16-40)38(37,2)34-25-13-24(33(34)37)31-32(25)36(42-4)23-12-18-8-6-5-7-17(18)11-22(23)35(31)41-3/h5-8,11-12,20-21,24-27,29-30,33-34H,9-10,13-14H2,1-4H3/t20-,21?,24-,25+,26-,27+,29?,30?,33?,34?,37+,38?/m1/s1
InChIKeyGTXHVTDLAMZQRW-CWXGJEEYSA-N
MW552.72 g/mol
LogP8.12
Rot. Bonds2

About 2-[(1R,16S,18S,19R,21S,24R,26S,27R)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile

2-[(1R,16S,18S,19R,21S,24R,26S,27R)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile (PubChem CID 10007801) has the molecular formula C38H36N2O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 2-[(1R,16S,18S,19R,21S,24R,26S,27R)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(1R,16S,18S,19R,21S,24R,26S,27R)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile
PubChem CID10007801
Molecular FormulaC38H36N2O2
Molecular Weight552.72 g/mol
Exact Mass552.28
IUPAC Name2-[(1R,16S,18S,19R,21S,24R,26S,27R)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile
SMILESCOc1c2c(c(OC)c3cc4ccccc4cc13)[C@@H]1C[C@H]2C2C1C1(C)[C@H]3C[C@H](C4C3C3CC[C@@H]4C3=C(C#N)C#N)[C@@]21C
InChIInChI=1S/C38H36N2O2/c1-37-26-14-27(30-21-10-9-20(29(26)30)28(21)19(15-39)16-40)38(37,2)34-25-13-24(33(34)37)31-32(25)36(42-4)23-12-18-8-6-5-7-17(18)11-22(23)35(31)41-3/h5-8,11-12,20-21,24-27,29-30,33-34H,9-10,13-14H2,1-4H3/t20-,21?,24-,25+,26-,27+,29?,30?,33?,34?,37+,38?/m1/s1
InChIKeyGTXHVTDLAMZQRW-CWXGJEEYSA-N
XLogP8.12
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[(1R,16S,18S,19R,21S,24R,26S,27R)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile with MolForge

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Related Compounds

2-[(16R,18R,19R,21S,24R,27S)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile
CID 137324506
2-[(1R,2S,3R,4R,5S,6S,7S,10R,11R,12R,13S,14S,15R,16S,17S,18S,29R,30R)-20,27-dimethoxy-34-dodecacyclo[14.14.1.15,12.17,10.118,29.02,15.03,14.04,13.06,11.017,30.019,28.021,26]tetratriaconta-19,21,23,25,27-pentaenylidene]propanedinitrile
CID 177410339
2-[(1S,2S,13R,14R,15S,16S,19R,20R)-4,11-dimethoxy-22-heptacyclo[12.6.1.116,19.02,13.03,12.05,10.015,20]docosa-3,5,7,9,11-pentaenylidene]propanedinitrile
CID 177390447
(1R,16S,17R,18S,19R,20S,21R,24S,25R,26S,27R,28S)-21,22,23,24-tetrachloro-3,14,31,31-tetramethoxy-18,27-dimethyldecacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14,22-octaene
CID 10032551
dimethyl (1R,2S,3S,4R,5S,6S,7S,10R,11R,12R,13S,14R,15R,16S)-18,29-dimethoxy-3,14-bis(methoxymethyl)undecacyclo[14.14.1.14,13.17,10.02,15.03,14.05,12.06,11.017,30.019,28.021,26]tritriaconta-8,17,19,21,23,25,27,29-octaene-6,11-dicarboxylate
CID 10394889
(1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride
CID 101057057
(1R,2S,4R,5S,16R,17S,19R,20S)-3,18-dimethyldecacyclo[18.10.1.15,16.02,19.03,18.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene
CID 101040367
dimethyl (1R,2R,3S,14R,15S,16S,17S,27R)-5,12-dimethoxy-28-oxanonacyclo[14.11.1.13,14.118,22.02,15.04,13.06,11.017,27.026,29]triaconta-4,6,8,10,12,18,20,22(29),23,25-decaene-1,16-dicarboxylate
CID 11330475
N-[(1S,7R,9R,11S,14R,24R,35R,37S)-5,20-dimethoxy-9,16,26,37-tetramethyl-12,13-dimethylidene-31-pentadecacyclo[22.14.1.17,18.111,14.128,35.02,23.04,21.06,19.08,17.09,16.010,15.025,38.026,37.027,36.029,34]dotetraconta-2(23),3,5,19,21,29(34),30,32-octaenyl]acetamide
CID 137323156
ditert-butyl (1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarboxylate
CID 101057056
tetramethyl (1R,12S,13R,14R,17S,18S)-3,10-dimethoxy-20-oxahexacyclo[10.6.1.114,17.02,11.04,9.013,18]icosa-2,4,6,8,10,15-hexaene-14,15,16,17-tetracarboxylate
CID 11295827
4-[(E)-[(1S,12R,13R,16R)-3,10-dimethoxy-14-pentacyclo[10.4.1.02,11.04,9.013,16]heptadeca-2,4,6,8,10-pentaenylidene]methyl]naphthalene-1-carbonitrile
CID 101161594

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,16S,18S,19R,21S,24R,26S,27R)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile?
The IUPAC name of 2-[(1R,16S,18S,19R,21S,24R,26S,27R)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile (CID 10007801) is 2-[(1R,16S,18S,19R,21S,24R,26S,27R)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile.
What is the SMILES notation for 2-[(1R,16S,18S,19R,21S,24R,26S,27R)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile?
The canonical SMILES for 2-[(1R,16S,18S,19R,21S,24R,26S,27R)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile is COc1c2c(c(OC)c3cc4ccccc4cc13)[C@@H]1C[C@H]2C2C1C1(C)[C@H]3C[C@H](C4C3C3CC[C@@H]4C3=C(C#N)C#N)[C@@]21C.
What is the InChIKey of 2-[(1R,16S,18S,19R,21S,24R,26S,27R)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile?
The InChIKey is GTXHVTDLAMZQRW-CWXGJEEYSA-N. The full InChI is InChI=1S/C38H36N2O2/c1-37-26-14-27(30-21-10-9-20(29(26)30)28(21)19(15-39)16-40)38(37,2)34-25-13-24(33(34)37)31-32(25)36(42-4)23-12-18-8-6-5-7-17(18)11-22(23)35(31)41-3/h5-8,11-12,20-21,24-27,29-30,33-34H,9-10,13-14H2,1-4H3/t20-,21?,24-,25+,26-,27+,29?,30?,33?,34?,37+,38?/m1/s1.
What are the key properties of 2-[(1R,16S,18S,19R,21S,24R,26S,27R)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile?
2-[(1R,16S,18S,19R,21S,24R,26S,27R)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile has a molecular weight of 552.72 g/mol, XLogP of 8.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,16S,18S,19R,21S,24R,26S,27R)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile is sourced from PubChem (CID 10007801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).