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

C38H40N2O6 — CID 155217553

IUPAC20-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
SMILESCOc1c(C)cc2c(c1O)C1NCC2CN2C(COCc3ccccc3)c3c(c(OCc4ccccc4)c(C)c4c3OCO4)CC12
InChIInChI=1S/C38H40N2O6/c1-22-14-27-26-16-39-33(32(27)34(41)35(22)42-3)29-15-28-31(30(40(29)17-26)20-43-18-24-10-6-4-7-11-24)38-37(45-21-46-38)23(2)36(28)44-19-25-12-8-5-9-13-25/h4-14,26,29-30,33,39,41H,15-21H2,1-3H3
InChIKeyJTURLGLNORMFEG-UHFFFAOYSA-N
MW620.75 g/mol
LogP6.25
Rot. Bonds8

About 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

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 (PubChem CID 155217553) has the molecular formula C38H40N2O6 and a molecular weight of 620.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20-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
PubChem CID155217553
Molecular FormulaC38H40N2O6
Molecular Weight620.75 g/mol
Exact Mass620.29
IUPAC Name20-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
SMILESCOc1c(C)cc2c(c1O)C1NCC2CN2C(COCc3ccccc3)c3c(c(OCc4ccccc4)c(C)c4c3OCO4)CC12
InChIInChI=1S/C38H40N2O6/c1-22-14-27-26-16-39-33(32(27)34(41)35(22)42-3)29-15-28-31(30(40(29)17-26)20-43-18-24-10-6-4-7-11-24)38-37(45-21-46-38)23(2)36(28)44-19-25-12-8-5-9-13-25/h4-14,26,29-30,33,39,41H,15-21H2,1-3H3
InChIKeyJTURLGLNORMFEG-UHFFFAOYSA-N
XLogP6.25
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol
CID 11348861
(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,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[(3-phenylpropanoylamino)methyl]-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-5-yl] prop-2-enyl carbonate
CID 142096692
(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 (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
[(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 134939029
(9R)-4-methyl-9-(phenylmethoxymethyl)-5-prop-2-enoxy-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol
CID 11653852
(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
[(1R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 142096710
[(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-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-5-yl] acetate
CID 142096703
(2R,14R)-14-(dimethylamino)-2-(hydroxymethyl)-17-methoxy-9,18-dimethyl-10-prop-2-enoxy-5,7-dioxa-1-azapentacyclo[11.9.0.03,11.04,8.015,20]docosa-3,8,10,15(20),16,18-hexaen-16-ol
CID 142096650
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(C)cc2c(c1O)C1NCC2CN2C(COCc3ccccc3)c3c(c(OCc4ccccc4)c(C)c4c3OCO4)CC12.
What is the InChIKey of 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?
The InChIKey is JTURLGLNORMFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O6/c1-22-14-27-26-16-39-33(32(27)34(41)35(22)42-3)29-15-28-31(30(40(29)17-26)20-43-18-24-10-6-4-7-11-24)38-37(45-21-46-38)23(2)36(28)44-19-25-12-8-5-9-13-25/h4-14,26,29-30,33,39,41H,15-21H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 620.75 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155217553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).