(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

C37H36Cl4O4 — CID 10032551

IUPAC(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
SMILESCOc1c2c(c(OC)c3cc4ccccc4cc13)[C@@H]1C[C@H]2[C@@H]2[C@H]1[C@@]1(C)[C@H]3C[C@H]([C@H]4[C@@H]3[C@@]3(Cl)C(Cl)=C(Cl)[C@]4(Cl)C3(OC)OC)[C@@]21C
InChIInChI=1S/C37H36Cl4O4/c1-33-21-14-22(28-27(21)35(40)31(38)32(39)36(28,41)37(35,44-5)45-6)34(33,2)26-20-13-19(25(26)33)23-24(20)30(43-4)18-12-16-10-8-7-9-15(16)11-17(18)29(23)42-3/h7-12,19-22,25-28H,13-14H2,1-6H3/t19-,20+,21-,22+,25-,26+,27+,28-,33+,34-,35+,36-
InChIKeyNJFGTHZDAILSON-KSRKBCGESA-N
MW686.50 g/mol
LogP9.40
Rot. Bonds4

About (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

(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 (PubChem CID 10032551) has the molecular formula C37H36Cl4O4 and a molecular weight of 686.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10032551
Molecular FormulaC37H36Cl4O4
Molecular Weight686.50 g/mol
Exact Mass684.14
IUPAC Name(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
SMILESCOc1c2c(c(OC)c3cc4ccccc4cc13)[C@@H]1C[C@H]2[C@@H]2[C@H]1[C@@]1(C)[C@H]3C[C@H]([C@H]4[C@@H]3[C@@]3(Cl)C(Cl)=C(Cl)[C@]4(Cl)C3(OC)OC)[C@@]21C
InChIInChI=1S/C37H36Cl4O4/c1-33-21-14-22(28-27(21)35(40)31(38)32(39)36(28,41)37(35,44-5)45-6)34(33,2)26-20-13-19(25(26)33)23-24(20)30(43-4)18-12-16-10-8-7-9-15(16)11-17(18)29(23)42-3/h7-12,19-22,25-28H,13-14H2,1-6H3/t19-,20+,21-,22+,25-,26+,27+,28-,33+,34-,35+,36-
InChIKeyNJFGTHZDAILSON-KSRKBCGESA-N
XLogP9.40
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.50
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
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
(1S,2R,3S,6R,7S,8S)-3,4,5,6-tetrachloro-16,16-dimethoxypentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene
CID 98555477
(1R,2S,3R,4R,5S,6S,7R,10S,11R,12R,13S,14S,15R,16S)-7,8,9,10-tetrachloro-25,25-dimethoxy-3,14-dimethylnonacyclo[14.6.1.15,12.17,10.02,15.03,14.04,13.06,11.017,22]pentacosa-8,17,19,21-tetraene
CID 10792793
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
3,4,5,6-tetrachloro-16,16-dimethoxy-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene
CID 90487155
(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
11,12,13,14-tetrachloro-17,17-dimethoxypentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaene
CID 134122073
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
(1S,4S,5R,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
CID 98550713
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c2c(c(OC)c3cc4ccccc4cc13)[C@@H]1C[C@H]2[C@@H]2[C@H]1[C@@]1(C)[C@H]3C[C@H]([C@H]4[C@@H]3[C@@]3(Cl)C(Cl)=C(Cl)[C@]4(Cl)C3(OC)OC)[C@@]21C.
What is the InChIKey of (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?
The InChIKey is NJFGTHZDAILSON-KSRKBCGESA-N. The full InChI is InChI=1S/C37H36Cl4O4/c1-33-21-14-22(28-27(21)35(40)31(38)32(39)36(28,41)37(35,44-5)45-6)34(33,2)26-20-13-19(25(26)33)23-24(20)30(43-4)18-12-16-10-8-7-9-15(16)11-17(18)29(23)42-3/h7-12,19-22,25-28H,13-14H2,1-6H3/t19-,20+,21-,22+,25-,26+,27+,28-,33+,34-,35+,36-.
What are the key properties of (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?
(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 has a molecular weight of 686.50 g/mol, XLogP of 9.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10032551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).