2,2,2-trichloroethyl (1R,2R,3S,13R,16S)-3-hydroxy-21-methoxy-5-(methoxymethoxy)-6,20-dimethyl-15-oxo-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-24-carboxylate

C43H43Cl3N2O11 — CID 11513479

IUPAC2,2,2-trichloroethyl (1R,2R,3S,13R,16S)-3-hydroxy-21-methoxy-5-(methoxymethoxy)-6,20-dimethyl-15-oxo-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-24-carboxylate
SMILESCOCOc1c(C)c2c(c3c1[C@H](O)[C@H]1[C@H]4c5c(cc(C)c(OC)c5OCc5ccccc5)C[C@@H](C(=O)N1[C@H]3COCc1ccccc1)N4C(=O)OCC(Cl)(Cl)Cl)OCO2
InChIInChI=1S/C43H43Cl3N2O11/c1-23-15-27-16-28-41(50)47-29(19-54-17-25-11-7-5-8-12-25)31-32(37(57-21-52-3)24(2)38-40(31)59-22-58-38)35(49)34(47)33(48(28)42(51)56-20-43(44,45)46)30(27)39(36(23)53-4)55-18-26-13-9-6-10-14-26/h5-15,28-29,33-35,49H,16-22H2,1-4H3/t28-,29-,33+,34+,35-/m0/s1
InChIKeySXCVDBXUGZMWRN-MYQLSEQUSA-N
MW870.18 g/mol
LogP7.59
Rot. Bonds12

About 2,2,2-trichloroethyl (1R,2R,3S,13R,16S)-3-hydroxy-21-methoxy-5-(methoxymethoxy)-6,20-dimethyl-15-oxo-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-24-carboxylate

2,2,2-trichloroethyl (1R,2R,3S,13R,16S)-3-hydroxy-21-methoxy-5-(methoxymethoxy)-6,20-dimethyl-15-oxo-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-24-carboxylate (PubChem CID 11513479) has the molecular formula C43H43Cl3N2O11 and a molecular weight of 870.18 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (1R,2R,3S,13R,16S)-3-hydroxy-21-methoxy-5-(methoxymethoxy)-6,20-dimethyl-15-oxo-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-24-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (1R,2R,3S,13R,16S)-3-hydroxy-21-methoxy-5-(methoxymethoxy)-6,20-dimethyl-15-oxo-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-24-carboxylate
PubChem CID11513479
Molecular FormulaC43H43Cl3N2O11
Molecular Weight870.18 g/mol
Exact Mass868.19
IUPAC Name2,2,2-trichloroethyl (1R,2R,3S,13R,16S)-3-hydroxy-21-methoxy-5-(methoxymethoxy)-6,20-dimethyl-15-oxo-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-24-carboxylate
SMILESCOCOc1c(C)c2c(c3c1[C@H](O)[C@H]1[C@H]4c5c(cc(C)c(OC)c5OCc5ccccc5)C[C@@H](C(=O)N1[C@H]3COCc1ccccc1)N4C(=O)OCC(Cl)(Cl)Cl)OCO2
InChIInChI=1S/C43H43Cl3N2O11/c1-23-15-27-16-28-41(50)47-29(19-54-17-25-11-7-5-8-12-25)31-32(37(57-21-52-3)24(2)38-40(31)59-22-58-38)35(49)34(47)33(48(28)42(51)56-20-43(44,45)46)30(27)39(36(23)53-4)55-18-26-13-9-6-10-14-26/h5-15,28-29,33-35,49H,16-22H2,1-4H3/t28-,29-,33+,34+,35-/m0/s1
InChIKeySXCVDBXUGZMWRN-MYQLSEQUSA-N
XLogP7.59
TPSA134.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.18
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl (1R,2R,3S,13R,16S)-3-hydroxy-21-methoxy-5-(methoxymethoxy)-6,20-dimethyl-15-oxo-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-24-carboxylate with MolForge

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Related Compounds

methyl (15S)-13-hydroxy-4-methoxy-5-methyl-14-methylidene-12-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-4-yl)-10-oxo-3-phenylmethoxy-11,16-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5-triene-16-carboxylate
CID 177399415
2,2,2-trichloroethyl (1S,9R,12S)-11-[(1R)-2-acetyloxy-1-(6-acetyloxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]-12-(hydroxymethyl)-4,12-dimethoxy-5-methyl-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 101187372
(1S,2S,3R,13R,15R,16S)-3,5-dihydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile
CID 173484355
(1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one
CID 11679056
(1S,2R,13R)-5,19,21,22-tetramethoxy-6,20,24-trimethyl-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-3,15-dione
CID 91166509
[(13R,15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl 3-phenylpropanoate
CID 89248733
[(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl 3-phenylpropanoate
CID 89248691
[(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol
CID 10817165
tert-butyl (1S,9S)-11-[(1R)-2-acetyloxy-1-(7-methyl-6-methylsulfonyloxy-1,3-benzodioxol-4-yl)ethyl]-4-methoxy-5-methyl-12-methylidene-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 173477970
propan-2-yl (1R,9S)-11-benzyl-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 122407996
20-methoxy-6,19-dimethyl-5-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,23-diazahexacyclo[14.6.2.02,14.04,12.07,11.017,22]tetracosa-4,6,11,17(22),18,20-hexaen-21-ol
CID 155217553
tert-butyl (7S,9R)-9-(butoxymethyl)-7-(hydroxymethyl)-4-methyl-5-phenylmethoxy-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline-8-carboxylate
CID 159266558

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (1R,2R,3S,13R,16S)-3-hydroxy-21-methoxy-5-(methoxymethoxy)-6,20-dimethyl-15-oxo-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-24-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (1R,2R,3S,13R,16S)-3-hydroxy-21-methoxy-5-(methoxymethoxy)-6,20-dimethyl-15-oxo-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-24-carboxylate (CID 11513479) is 2,2,2-trichloroethyl (1R,2R,3S,13R,16S)-3-hydroxy-21-methoxy-5-(methoxymethoxy)-6,20-dimethyl-15-oxo-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-24-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (1R,2R,3S,13R,16S)-3-hydroxy-21-methoxy-5-(methoxymethoxy)-6,20-dimethyl-15-oxo-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-24-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (1R,2R,3S,13R,16S)-3-hydroxy-21-methoxy-5-(methoxymethoxy)-6,20-dimethyl-15-oxo-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-24-carboxylate is COCOc1c(C)c2c(c3c1[C@H](O)[C@H]1[C@H]4c5c(cc(C)c(OC)c5OCc5ccccc5)C[C@@H](C(=O)N1[C@H]3COCc1ccccc1)N4C(=O)OCC(Cl)(Cl)Cl)OCO2.
What is the InChIKey of 2,2,2-trichloroethyl (1R,2R,3S,13R,16S)-3-hydroxy-21-methoxy-5-(methoxymethoxy)-6,20-dimethyl-15-oxo-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-24-carboxylate?
The InChIKey is SXCVDBXUGZMWRN-MYQLSEQUSA-N. The full InChI is InChI=1S/C43H43Cl3N2O11/c1-23-15-27-16-28-41(50)47-29(19-54-17-25-11-7-5-8-12-25)31-32(37(57-21-52-3)24(2)38-40(31)59-22-58-38)35(49)34(47)33(48(28)42(51)56-20-43(44,45)46)30(27)39(36(23)53-4)55-18-26-13-9-6-10-14-26/h5-15,28-29,33-35,49H,16-22H2,1-4H3/t28-,29-,33+,34+,35-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (1R,2R,3S,13R,16S)-3-hydroxy-21-methoxy-5-(methoxymethoxy)-6,20-dimethyl-15-oxo-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-24-carboxylate?
2,2,2-trichloroethyl (1R,2R,3S,13R,16S)-3-hydroxy-21-methoxy-5-(methoxymethoxy)-6,20-dimethyl-15-oxo-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-24-carboxylate has a molecular weight of 870.18 g/mol, XLogP of 7.59, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (1R,2R,3S,13R,16S)-3-hydroxy-21-methoxy-5-(methoxymethoxy)-6,20-dimethyl-15-oxo-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-24-carboxylate is sourced from PubChem (CID 11513479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).