(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

C29H30Cl4O2 — CID 10792793

IUPAC(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
SMILESCOC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@@H]1[C@@H]3C[C@@H]([C@@H]4[C@H]3[C@@]3(C)[C@H]5[C@H]([C@H]6C[C@@H]5c5ccccc56)[C@@]43C)[C@@H]12
InChIInChI=1S/C29H30Cl4O2/c1-25-17-13-9-14(12-8-6-5-7-11(12)13)18(17)26(25,2)20-16-10-15(19(20)25)21-22(16)28(33)24(31)23(30)27(21,32)29(28,34-3)35-4/h5-8,13-22H,9-10H2,1-4H3/t13-,14+,15-,16+,17-,18+,19+,20-,21-,22+,25-,26+,27-,28+
InChIKeyAOOFKSRWCZINKQ-KUJOITHPSA-N
MW552.37 g/mol
LogP7.32
Rot. Bonds2

About (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

(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 (PubChem CID 10792793) has the molecular formula C29H30Cl4O2 and a molecular weight of 552.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10792793
Molecular FormulaC29H30Cl4O2
Molecular Weight552.37 g/mol
Exact Mass550.10
IUPAC Name(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
SMILESCOC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@@H]1[C@@H]3C[C@@H]([C@@H]4[C@H]3[C@@]3(C)[C@H]5[C@H]([C@H]6C[C@@H]5c5ccccc56)[C@@]43C)[C@@H]12
InChIInChI=1S/C29H30Cl4O2/c1-25-17-13-9-14(12-8-6-5-7-11(12)13)18(17)26(25,2)20-16-10-15(19(20)25)21-22(16)28(33)24(31)23(30)27(21,32)29(28,34-3)35-4/h5-8,13-22H,9-10H2,1-4H3/t13-,14+,15-,16+,17-,18+,19+,20-,21-,22+,25-,26+,27-,28+
InChIKeyAOOFKSRWCZINKQ-KUJOITHPSA-N
XLogP7.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.37
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,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 with MolForge

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Related Compounds

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CID 98555477
(1S,2S,3R,6S,7S,8S)-3,4,5,6-tetrachloro-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene
CID 98163475
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
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(1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-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-tetraen-25-one
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CID 99653713
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
(1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone
CID 102264152
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CID 98519523
(1S,2S,6R,7S)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-phenyl-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide
CID 134932165

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@@H]1[C@@H]3C[C@@H]([C@@H]4[C@H]3[C@@]3(C)[C@H]5[C@H]([C@H]6C[C@@H]5c5ccccc56)[C@@]43C)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is AOOFKSRWCZINKQ-KUJOITHPSA-N. The full InChI is InChI=1S/C29H30Cl4O2/c1-25-17-13-9-14(12-8-6-5-7-11(12)13)18(17)26(25,2)20-16-10-15(19(20)25)21-22(16)28(33)24(31)23(30)27(21,32)29(28,34-3)35-4/h5-8,13-22H,9-10H2,1-4H3/t13-,14+,15-,16+,17-,18+,19+,20-,21-,22+,25-,26+,27-,28+.
What are the key properties of (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?
(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 has a molecular weight of 552.37 g/mol, XLogP of 7.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10792793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).