(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

C36H42N2O9 — CID 91212920

IUPAC(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
SMILESCOc1c(C)c(OC)c(OC)c2c1CC1C(=O)N3[C@@H](COCc4ccccc4)c4c(OC)c(OC)c(C)c(OC)c4C(=O)[C@H]3[C@H]2N1C
InChIInChI=1S/C36H42N2O9/c1-18-30(41-4)21-15-22-36(40)38-23(17-47-16-20-13-11-10-12-14-20)25-26(31(42-5)19(2)33(44-7)35(25)46-9)29(39)28(38)27(37(22)3)24(21)34(45-8)32(18)43-6/h10-14,22-23,27-28H,15-17H2,1-9H3/t22?,23-,27-,28+/m0/s1
InChIKeySPQWAQSFMBFVBT-NJDIFEIJSA-N
MW646.74 g/mol
LogP4.62
Rot. Bonds10

About (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

(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 (PubChem CID 91212920) has the molecular formula C36H42N2O9 and a molecular weight of 646.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91212920
Molecular FormulaC36H42N2O9
Molecular Weight646.74 g/mol
Exact Mass646.29
IUPAC Name(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
SMILESCOc1c(C)c(OC)c(OC)c2c1CC1C(=O)N3[C@@H](COCc4ccccc4)c4c(OC)c(OC)c(C)c(OC)c4C(=O)[C@H]3[C@H]2N1C
InChIInChI=1S/C36H42N2O9/c1-18-30(41-4)21-15-22-36(40)38-23(17-47-16-20-13-11-10-12-14-20)25-26(31(42-5)19(2)33(44-7)35(25)46-9)29(39)28(38)27(37(22)3)24(21)34(45-8)32(18)43-6/h10-14,22-23,27-28H,15-17H2,1-9H3/t22?,23-,27-,28+/m0/s1
InChIKeySPQWAQSFMBFVBT-NJDIFEIJSA-N
XLogP4.62
TPSA105.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.74
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

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
(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
propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate
CID 102169068
(1R,10S,13S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione
CID 91297257
(10S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione
CID 59878455
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
tert-butyl N-[3-(2-formyl-3,4,6-trimethoxy-5-methylphenyl)-1-oxo-1-[5,7,8-trimethoxy-6-methyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-2-yl]propan-2-yl]-N-methylcarbamate
CID 20617383
(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
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
[(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 134939029
[(13R,15R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate
CID 58025098
[(1S,13R,15R,16R)-15-cyano-19,22-dihydroxy-21-methoxy-6,20,24-trimethyl-17-oxo-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4,6,11,18(23),19,21-heptaen-5-yl] acetate
CID 173484357

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c(C)c(OC)c(OC)c2c1CC1C(=O)N3[C@@H](COCc4ccccc4)c4c(OC)c(OC)c(C)c(OC)c4C(=O)[C@H]3[C@H]2N1C.
What is the InChIKey of (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?
The InChIKey is SPQWAQSFMBFVBT-NJDIFEIJSA-N. The full InChI is InChI=1S/C36H42N2O9/c1-18-30(41-4)21-15-22-36(40)38-23(17-47-16-20-13-11-10-12-14-20)25-26(31(42-5)19(2)33(44-7)35(25)46-9)29(39)28(38)27(37(22)3)24(21)34(45-8)32(18)43-6/h10-14,22-23,27-28H,15-17H2,1-9H3/t22?,23-,27-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 646.74 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91212920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).