[(1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-[(2S)-butan-2-yl]-10-(2-hydroxypropan-2-yl)-19-methoxy-1,3,14,18-tetramethyl-2,5,8,11-tetraoxo-13-phenyl-12,22-dioxa-3,6,9-triazabicyclo[19.1.0]docosa-15,17-dien-7-yl]methyl benzoate

C43H57N3O10 — CID 171350281

IUPAC[(1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-[(2S)-butan-2-yl]-10-(2-hydroxypropan-2-yl)-19-methoxy-1,3,14,18-tetramethyl-2,5,8,11-tetraoxo-13-phenyl-12,22-dioxa-3,6,9-triazabicyclo[19.1.0]docosa-15,17-dien-7-yl]methyl benzoate
SMILESCC[C@H](C)[C@H]1C(=O)N[C@H](COC(=O)c2ccccc2)C(=O)N[C@@H](C(C)(C)O)C(=O)O[C@H](c2ccccc2)[C@H](C)/C=C/C=C(\C)[C@H](OC)C[C@@H]2O[C@@]2(C)C(=O)N1C
InChIInChI=1S/C43H57N3O10/c1-10-26(2)34-38(48)44-31(25-54-39(49)30-22-15-12-16-23-30)37(47)45-36(42(5,6)52)40(50)55-35(29-20-13-11-14-21-29)28(4)19-17-18-27(3)32(53-9)24-33-43(7,56-33)41(51)46(34)8/h11-23,26,28,31-36,52H,10,24-25H2,1-9H3,(H,44,48)(H,45,47)/b19-17+,27-18+/t26-,28+,31+,32+,33-,34-,35-,36+,43+/m0/s1
InChIKeyJSDKXSQDGDTCMV-WAIVVKOSSA-N
MW775.94 g/mol
LogP4.46
Rot. Bonds8

About [(1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-[(2S)-butan-2-yl]-10-(2-hydroxypropan-2-yl)-19-methoxy-1,3,14,18-tetramethyl-2,5,8,11-tetraoxo-13-phenyl-12,22-dioxa-3,6,9-triazabicyclo[19.1.0]docosa-15,17-dien-7-yl]methyl benzoate

[(1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-[(2S)-butan-2-yl]-10-(2-hydroxypropan-2-yl)-19-methoxy-1,3,14,18-tetramethyl-2,5,8,11-tetraoxo-13-phenyl-12,22-dioxa-3,6,9-triazabicyclo[19.1.0]docosa-15,17-dien-7-yl]methyl benzoate (PubChem CID 171350281) has the molecular formula C43H57N3O10 and a molecular weight of 775.94 g/mol. Its IUPAC name is [(1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-[(2S)-butan-2-yl]-10-(2-hydroxypropan-2-yl)-19-methoxy-1,3,14,18-tetramethyl-2,5,8,11-tetraoxo-13-phenyl-12,22-dioxa-3,6,9-triazabicyclo[19.1.0]docosa-15,17-dien-7-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-[(2S)-butan-2-yl]-10-(2-hydroxypropan-2-yl)-19-methoxy-1,3,14,18-tetramethyl-2,5,8,11-tetraoxo-13-phenyl-12,22-dioxa-3,6,9-triazabicyclo[19.1.0]docosa-15,17-dien-7-yl]methyl benzoate
PubChem CID171350281
Molecular FormulaC43H57N3O10
Molecular Weight775.94 g/mol
Exact Mass775.40
IUPAC Name[(1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-[(2S)-butan-2-yl]-10-(2-hydroxypropan-2-yl)-19-methoxy-1,3,14,18-tetramethyl-2,5,8,11-tetraoxo-13-phenyl-12,22-dioxa-3,6,9-triazabicyclo[19.1.0]docosa-15,17-dien-7-yl]methyl benzoate
SMILESCC[C@H](C)[C@H]1C(=O)N[C@H](COC(=O)c2ccccc2)C(=O)N[C@@H](C(C)(C)O)C(=O)O[C@H](c2ccccc2)[C@H](C)/C=C/C=C(\C)[C@H](OC)C[C@@H]2O[C@@]2(C)C(=O)N1C
InChIInChI=1S/C43H57N3O10/c1-10-26(2)34-38(48)44-31(25-54-39(49)30-22-15-12-16-23-30)37(47)45-36(42(5,6)52)40(50)55-35(29-20-13-11-14-21-29)28(4)19-17-18-27(3)32(53-9)24-33-43(7,56-33)41(51)46(34)8/h11-23,26,28,31-36,52H,10,24-25H2,1-9H3,(H,44,48)(H,45,47)/b19-17+,27-18+/t26-,28+,31+,32+,33-,34-,35-,36+,43+/m0/s1
InChIKeyJSDKXSQDGDTCMV-WAIVVKOSSA-N
XLogP4.46
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500775.94
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-[(2S)-butan-2-yl]-10-(2-hydroxypropan-2-yl)-19-methoxy-1,3,14,18-tetramethyl-2,5,8,11-tetraoxo-13-phenyl-12,22-dioxa-3,6,9-triazabicyclo[19.1.0]docosa-15,17-dien-7-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-[(2S)-butan-2-yl]-10-(2-hydroxypropan-2-yl)-19-methoxy-1,3,14,18-tetramethyl-2,5,8,11-tetraoxo-13-phenyl-12,22-dioxa-3,6,9-triazabicyclo[19.1.0]docosa-15,17-dien-7-yl]methyl benzoate?
The IUPAC name of [(1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-[(2S)-butan-2-yl]-10-(2-hydroxypropan-2-yl)-19-methoxy-1,3,14,18-tetramethyl-2,5,8,11-tetraoxo-13-phenyl-12,22-dioxa-3,6,9-triazabicyclo[19.1.0]docosa-15,17-dien-7-yl]methyl benzoate (CID 171350281) is [(1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-[(2S)-butan-2-yl]-10-(2-hydroxypropan-2-yl)-19-methoxy-1,3,14,18-tetramethyl-2,5,8,11-tetraoxo-13-phenyl-12,22-dioxa-3,6,9-triazabicyclo[19.1.0]docosa-15,17-dien-7-yl]methyl benzoate.
What is the SMILES notation for [(1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-[(2S)-butan-2-yl]-10-(2-hydroxypropan-2-yl)-19-methoxy-1,3,14,18-tetramethyl-2,5,8,11-tetraoxo-13-phenyl-12,22-dioxa-3,6,9-triazabicyclo[19.1.0]docosa-15,17-dien-7-yl]methyl benzoate?
The canonical SMILES for [(1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-[(2S)-butan-2-yl]-10-(2-hydroxypropan-2-yl)-19-methoxy-1,3,14,18-tetramethyl-2,5,8,11-tetraoxo-13-phenyl-12,22-dioxa-3,6,9-triazabicyclo[19.1.0]docosa-15,17-dien-7-yl]methyl benzoate is CC[C@H](C)[C@H]1C(=O)N[C@H](COC(=O)c2ccccc2)C(=O)N[C@@H](C(C)(C)O)C(=O)O[C@H](c2ccccc2)[C@H](C)/C=C/C=C(\C)[C@H](OC)C[C@@H]2O[C@@]2(C)C(=O)N1C.
What is the InChIKey of [(1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-[(2S)-butan-2-yl]-10-(2-hydroxypropan-2-yl)-19-methoxy-1,3,14,18-tetramethyl-2,5,8,11-tetraoxo-13-phenyl-12,22-dioxa-3,6,9-triazabicyclo[19.1.0]docosa-15,17-dien-7-yl]methyl benzoate?
The InChIKey is JSDKXSQDGDTCMV-WAIVVKOSSA-N. The full InChI is InChI=1S/C43H57N3O10/c1-10-26(2)34-38(48)44-31(25-54-39(49)30-22-15-12-16-23-30)37(47)45-36(42(5,6)52)40(50)55-35(29-20-13-11-14-21-29)28(4)19-17-18-27(3)32(53-9)24-33-43(7,56-33)41(51)46(34)8/h11-23,26,28,31-36,52H,10,24-25H2,1-9H3,(H,44,48)(H,45,47)/b19-17+,27-18+/t26-,28+,31+,32+,33-,34-,35-,36+,43+/m0/s1.
What are the key properties of [(1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-[(2S)-butan-2-yl]-10-(2-hydroxypropan-2-yl)-19-methoxy-1,3,14,18-tetramethyl-2,5,8,11-tetraoxo-13-phenyl-12,22-dioxa-3,6,9-triazabicyclo[19.1.0]docosa-15,17-dien-7-yl]methyl benzoate?
[(1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-[(2S)-butan-2-yl]-10-(2-hydroxypropan-2-yl)-19-methoxy-1,3,14,18-tetramethyl-2,5,8,11-tetraoxo-13-phenyl-12,22-dioxa-3,6,9-triazabicyclo[19.1.0]docosa-15,17-dien-7-yl]methyl benzoate has a molecular weight of 775.94 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,7R,10S,13S,14R,15E,17E,19R,21S)-4-[(2S)-butan-2-yl]-10-(2-hydroxypropan-2-yl)-19-methoxy-1,3,14,18-tetramethyl-2,5,8,11-tetraoxo-13-phenyl-12,22-dioxa-3,6,9-triazabicyclo[19.1.0]docosa-15,17-dien-7-yl]methyl benzoate is sourced from PubChem (CID 171350281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).