methyl (2R,4S,7S)-7-tert-butyl-18-methoxy-2-(methoxymethoxy)-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-4-carboxylate

C34H46N2O8 — CID 91116361

IUPACmethyl (2R,4S,7S)-7-tert-butyl-18-methoxy-2-(methoxymethoxy)-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-4-carboxylate
SMILESCOCO[C@@]12C[C@@H](C(=O)OC)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCCC(C)(C)CC=Cc1cc3cc2ccc3cc1OC
InChIInChI=1S/C34H46N2O8/c1-32(2,3)28-29(37)36-20-34(44-21-40-6,19-26(36)30(38)42-8)25-12-11-22-18-27(41-7)23(16-24(22)17-25)10-9-13-33(4,5)14-15-43-31(39)35-28/h9-12,16-18,26,28H,13-15,19-21H2,1-8H3,(H,35,39)/t26-,28+,34-/m0/s1
InChIKeyACJQACVCMAKXHW-HOFKBBIZSA-N
MW610.75 g/mol
LogP5.41
Rot. Bonds5

About methyl (2R,4S,7S)-7-tert-butyl-18-methoxy-2-(methoxymethoxy)-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-4-carboxylate

methyl (2R,4S,7S)-7-tert-butyl-18-methoxy-2-(methoxymethoxy)-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-4-carboxylate (PubChem CID 91116361) has the molecular formula C34H46N2O8 and a molecular weight of 610.75 g/mol. Its IUPAC name is methyl (2R,4S,7S)-7-tert-butyl-18-methoxy-2-(methoxymethoxy)-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,7S)-7-tert-butyl-18-methoxy-2-(methoxymethoxy)-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-4-carboxylate
PubChem CID91116361
Molecular FormulaC34H46N2O8
Molecular Weight610.75 g/mol
Exact Mass610.33
IUPAC Namemethyl (2R,4S,7S)-7-tert-butyl-18-methoxy-2-(methoxymethoxy)-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-4-carboxylate
SMILESCOCO[C@@]12C[C@@H](C(=O)OC)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCCC(C)(C)CC=Cc1cc3cc2ccc3cc1OC
InChIInChI=1S/C34H46N2O8/c1-32(2,3)28-29(37)36-20-34(44-21-40-6,19-26(36)30(38)42-8)25-12-11-22-18-27(41-7)23(16-24(22)17-25)10-9-13-33(4,5)14-15-43-31(39)35-28/h9-12,16-18,26,28H,13-15,19-21H2,1-8H3,(H,35,39)/t26-,28+,34-/m0/s1
InChIKeyACJQACVCMAKXHW-HOFKBBIZSA-N
XLogP5.41
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2R,4S,7S)-7-tert-butyl-18-methoxy-2-(methoxymethoxy)-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,7S)-7-tert-butyl-18-methoxy-2-(methoxymethoxy)-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-4-carboxylate?
The IUPAC name of methyl (2R,4S,7S)-7-tert-butyl-18-methoxy-2-(methoxymethoxy)-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-4-carboxylate (CID 91116361) is methyl (2R,4S,7S)-7-tert-butyl-18-methoxy-2-(methoxymethoxy)-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-4-carboxylate.
What is the SMILES notation for methyl (2R,4S,7S)-7-tert-butyl-18-methoxy-2-(methoxymethoxy)-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-4-carboxylate?
The canonical SMILES for methyl (2R,4S,7S)-7-tert-butyl-18-methoxy-2-(methoxymethoxy)-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-4-carboxylate is COCO[C@@]12C[C@@H](C(=O)OC)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCCC(C)(C)CC=Cc1cc3cc2ccc3cc1OC.
What is the InChIKey of methyl (2R,4S,7S)-7-tert-butyl-18-methoxy-2-(methoxymethoxy)-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-4-carboxylate?
The InChIKey is ACJQACVCMAKXHW-HOFKBBIZSA-N. The full InChI is InChI=1S/C34H46N2O8/c1-32(2,3)28-29(37)36-20-34(44-21-40-6,19-26(36)30(38)42-8)25-12-11-22-18-27(41-7)23(16-24(22)17-25)10-9-13-33(4,5)14-15-43-31(39)35-28/h9-12,16-18,26,28H,13-15,19-21H2,1-8H3,(H,35,39)/t26-,28+,34-/m0/s1.
What are the key properties of methyl (2R,4S,7S)-7-tert-butyl-18-methoxy-2-(methoxymethoxy)-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-4-carboxylate?
methyl (2R,4S,7S)-7-tert-butyl-18-methoxy-2-(methoxymethoxy)-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-4-carboxylate has a molecular weight of 610.75 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,7S)-7-tert-butyl-18-methoxy-2-(methoxymethoxy)-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-4-carboxylate is sourced from PubChem (CID 91116361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).