methyl (25Z)-3-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,29-dimethyl-22-methylidene-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18,25-undecaene-17-carboxylate

C42H50N4O7 — CID 144908207

About methyl (25Z)-3-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,29-dimethyl-22-methylidene-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18,25-undecaene-17-carboxylate

methyl (25Z)-3-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,29-dimethyl-22-methylidene-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18,25-undecaene-17-carboxylate (PubChem CID 144908207) has the molecular formula C42H50N4O7 and a molecular weight of 722.88 g/mol. Its IUPAC name is methyl (25Z)-3-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,29-dimethyl-22-methylidene-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18,25-undecaene-17-carboxylate.

Molecular Properties

• Compound Name: methyl (25Z)-3-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,29-dimethyl-22-methylidene-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18,25-undecaene-17-carboxylate
• PubChem CID: 144908207
• Molecular Formula: C42H50N4O7
• Molecular Weight: 722.88 g/mol
• Exact Mass: 722.37
• IUPAC Name: methyl (25Z)-3-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,29-dimethyl-22-methylidene-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18,25-undecaene-17-carboxylate
• SMILES: C=C1CC/C=C/COC2(C)CCN(CC2)c2c([C@H](OC(C)(C)C)C(=O)OCC)c(C)nc3cc(nn23)-c2cccc(c2)-c2cc(C(=O)OC)ccc2O1
• InChI: InChI=1S/C42H50N4O7/c1-9-50-40(48)37(53-41(4,5)6)36-28(3)43-35-26-33-30-16-13-15-29(24-30)32-25-31(39(47)49-8)17-18-34(32)52-27(2)14-11-10-12-23-51-42(7)19-21-45(22-20-42)38(36)46(35)44-33/h10,12-13,15-18,24-26,37H,2,9,11,14,19-23H2,1,3-8H3/b12-10+/t37-/m0/s1
• InChIKey: VCHPCLOHVBBINL-KKFUYKACSA-N
• XLogP: 8.20
• TPSA: 113.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.88
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (25Z)-3-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,29-dimethyl-22-methylidene-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18,25-undecaene-17-carboxylate?

The IUPAC name of methyl (25Z)-3-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,29-dimethyl-22-methylidene-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18,25-undecaene-17-carboxylate (CID 144908207) is methyl (25Z)-3-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,29-dimethyl-22-methylidene-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18,25-undecaene-17-carboxylate.

What is the SMILES notation for methyl (25Z)-3-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,29-dimethyl-22-methylidene-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18,25-undecaene-17-carboxylate?

The canonical SMILES for methyl (25Z)-3-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,29-dimethyl-22-methylidene-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18,25-undecaene-17-carboxylate is C=C1CC/C=C/COC2(C)CCN(CC2)c2c([C@H](OC(C)(C)C)C(=O)OCC)c(C)nc3cc(nn23)-c2cccc(c2)-c2cc(C(=O)OC)ccc2O1.

What is the InChIKey of methyl (25Z)-3-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,29-dimethyl-22-methylidene-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18,25-undecaene-17-carboxylate?

The InChIKey is VCHPCLOHVBBINL-KKFUYKACSA-N. The full InChI is InChI=1S/C42H50N4O7/c1-9-50-40(48)37(53-41(4,5)6)36-28(3)43-35-26-33-30-16-13-15-29(24-30)32-25-31(39(47)49-8)17-18-34(32)52-27(2)14-11-10-12-23-51-42(7)19-21-45(22-20-42)38(36)46(35)44-33/h10,12-13,15-18,24-26,37H,2,9,11,14,19-23H2,1,3-8H3/b12-10+/t37-/m0/s1.

What are the key properties of methyl (25Z)-3-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,29-dimethyl-22-methylidene-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18,25-undecaene-17-carboxylate?

methyl (25Z)-3-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,29-dimethyl-22-methylidene-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18,25-undecaene-17-carboxylate has a molecular weight of 722.88 g/mol, XLogP of 8.20, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (25Z)-3-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,29-dimethyl-22-methylidene-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18,25-undecaene-17-carboxylate is sourced from PubChem (CID 144908207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).