(1R,10S,13R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8,18-trimethoxy-6,17-dimethyl-19-phenylmethoxy-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one

C45H54N2O7Si — CID 173484414

IUPAC(1R,10S,13R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8,18-trimethoxy-6,17-dimethyl-19-phenylmethoxy-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one
SMILESCOc1c(C)cc2c(c1OCc1ccccc1)[C@H]1N[C@H](C2)C(=O)N2C1=Cc1c(O[Si](C)(C)C(C)(C)C)c(C)c(OC)c(OC)c1[C@H]2COCc1ccccc1
InChIInChI=1S/C45H54N2O7Si/c1-27-21-31-22-33-44(48)47-34(38(46-33)36(31)43(39(27)49-6)53-25-30-19-15-12-16-20-30)23-32-37(35(47)26-52-24-29-17-13-11-14-18-29)42(51-8)41(50-7)28(2)40(32)54-55(9,10)45(3,4)5/h11-21,23,33,35,38,46H,22,24-26H2,1-10H3/t33-,35-,38+/m1/s1
InChIKeyLBAALBLUXURTHA-BKMBRMDVSA-N
MW763.02 g/mol
LogP9.00
Rot. Bonds12

About (1R,10S,13R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8,18-trimethoxy-6,17-dimethyl-19-phenylmethoxy-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one

(1R,10S,13R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8,18-trimethoxy-6,17-dimethyl-19-phenylmethoxy-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one (PubChem CID 173484414) has the molecular formula C45H54N2O7Si and a molecular weight of 763.02 g/mol. Its IUPAC name is (1R,10S,13R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8,18-trimethoxy-6,17-dimethyl-19-phenylmethoxy-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one.

Molecular Properties

Compound Name(1R,10S,13R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8,18-trimethoxy-6,17-dimethyl-19-phenylmethoxy-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one
PubChem CID173484414
Molecular FormulaC45H54N2O7Si
Molecular Weight763.02 g/mol
Exact Mass762.37
IUPAC Name(1R,10S,13R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8,18-trimethoxy-6,17-dimethyl-19-phenylmethoxy-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one
SMILESCOc1c(C)cc2c(c1OCc1ccccc1)[C@H]1N[C@H](C2)C(=O)N2C1=Cc1c(O[Si](C)(C)C(C)(C)C)c(C)c(OC)c(OC)c1[C@H]2COCc1ccccc1
InChIInChI=1S/C45H54N2O7Si/c1-27-21-31-22-33-44(48)47-34(38(46-33)36(31)43(39(27)49-6)53-25-30-19-15-12-16-20-30)23-32-37(35(47)26-52-24-29-17-13-11-14-18-29)42(51-8)41(50-7)28(2)40(32)54-55(9,10)45(3,4)5/h11-21,23,33,35,38,46H,22,24-26H2,1-10H3/t33-,35-,38+/m1/s1
InChIKeyLBAALBLUXURTHA-BKMBRMDVSA-N
XLogP9.00
TPSA87.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.02
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,10S,13R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8,18-trimethoxy-6,17-dimethyl-19-phenylmethoxy-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one with MolForge

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Related Compounds

(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
(1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline
CID 10841100
(1R,10R,13S)-16,19-dihydroxy-7,8,18-trimethoxy-5,6,17,21-tetramethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione
CID 58025097
N-[[(1R,10R,13R)-5-[tert-butyl(dimethyl)silyl]oxy-19-hydroxy-7,8,18-trimethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-methoxyacetamide
CID 58025134
[(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol
CID 10817165
[(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 134939029
(1S,10R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-16,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione
CID 173484367
(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
tert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate
CID 11714606
propan-2-yl (1R,10R,13R)-5,7,8,16,18,19-hexamethoxy-6,17-dimethyl-12-oxo-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaene-21-carboxylate
CID 122393718
(1S,2R,10R)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione
CID 91212920
5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione
CID 20617328

Frequently Asked Questions

What is the IUPAC name of (1R,10S,13R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8,18-trimethoxy-6,17-dimethyl-19-phenylmethoxy-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one?
The IUPAC name of (1R,10S,13R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8,18-trimethoxy-6,17-dimethyl-19-phenylmethoxy-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one (CID 173484414) is (1R,10S,13R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8,18-trimethoxy-6,17-dimethyl-19-phenylmethoxy-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one.
What is the SMILES notation for (1R,10S,13R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8,18-trimethoxy-6,17-dimethyl-19-phenylmethoxy-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one?
The canonical SMILES for (1R,10S,13R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8,18-trimethoxy-6,17-dimethyl-19-phenylmethoxy-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one is COc1c(C)cc2c(c1OCc1ccccc1)[C@H]1N[C@H](C2)C(=O)N2C1=Cc1c(O[Si](C)(C)C(C)(C)C)c(C)c(OC)c(OC)c1[C@H]2COCc1ccccc1.
What is the InChIKey of (1R,10S,13R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8,18-trimethoxy-6,17-dimethyl-19-phenylmethoxy-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one?
The InChIKey is LBAALBLUXURTHA-BKMBRMDVSA-N. The full InChI is InChI=1S/C45H54N2O7Si/c1-27-21-31-22-33-44(48)47-34(38(46-33)36(31)43(39(27)49-6)53-25-30-19-15-12-16-20-30)23-32-37(35(47)26-52-24-29-17-13-11-14-18-29)42(51-8)41(50-7)28(2)40(32)54-55(9,10)45(3,4)5/h11-21,23,33,35,38,46H,22,24-26H2,1-10H3/t33-,35-,38+/m1/s1.
What are the key properties of (1R,10S,13R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8,18-trimethoxy-6,17-dimethyl-19-phenylmethoxy-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one?
(1R,10S,13R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8,18-trimethoxy-6,17-dimethyl-19-phenylmethoxy-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one has a molecular weight of 763.02 g/mol, XLogP of 9.00, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,13R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8,18-trimethoxy-6,17-dimethyl-19-phenylmethoxy-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one is sourced from PubChem (CID 173484414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).