[(1R,4S,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate

C44H50N4O7 — CID 163164852

IUPAC[(1R,4S,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate
SMILESCNCC(CNC)Oc1cc2c(cc1O)CC#CC1=C(C=CC(N)N1)C[C@H]1CC[C@]3(Cc4cc(O)cc(OC)c4-c4ccc5c(c43)O[C@H]2[C@H]5COC(C)=O)C1
InChIInChI=1S/C44H50N4O7/c1-24(49)53-23-34-31-9-10-32-40-28(15-29(50)17-38(40)52-4)20-44-13-12-25(19-44)14-27-8-11-39(45)48-35(27)7-5-6-26-16-36(51)37(54-30(21-46-2)22-47-3)18-33(26)42(34)55-43(31)41(32)44/h8-11,15-18,25,30,34,39,42,46-48,50-51H,6,12-14,19-23,45H2,1-4H3/t25-,34+,39?,42-,44-/m1/s1
InChIKeySIDZTGQYIKIESJ-NVKXUVMUSA-N
MW746.90 g/mol
LogP4.98
Rot. Bonds9

About [(1R,4S,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate

[(1R,4S,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate (PubChem CID 163164852) has the molecular formula C44H50N4O7 and a molecular weight of 746.90 g/mol. Its IUPAC name is [(1R,4S,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4S,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate
PubChem CID163164852
Molecular FormulaC44H50N4O7
Molecular Weight746.90 g/mol
Exact Mass746.37
IUPAC Name[(1R,4S,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate
SMILESCNCC(CNC)Oc1cc2c(cc1O)CC#CC1=C(C=CC(N)N1)C[C@H]1CC[C@]3(Cc4cc(O)cc(OC)c4-c4ccc5c(c43)O[C@H]2[C@H]5COC(C)=O)C1
InChIInChI=1S/C44H50N4O7/c1-24(49)53-23-34-31-9-10-32-40-28(15-29(50)17-38(40)52-4)20-44-13-12-25(19-44)14-27-8-11-39(45)48-35(27)7-5-6-26-16-36(51)37(54-30(21-46-2)22-47-3)18-33(26)42(34)55-43(31)41(32)44/h8-11,15-18,25,30,34,39,42,46-48,50-51H,6,12-14,19-23,45H2,1-4H3/t25-,34+,39?,42-,44-/m1/s1
InChIKeySIDZTGQYIKIESJ-NVKXUVMUSA-N
XLogP4.98
TPSA156.56 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.90
LogP ≤ 54.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,4S,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate?
The IUPAC name of [(1R,4S,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate (CID 163164852) is [(1R,4S,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate.
What is the SMILES notation for [(1R,4S,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate?
The canonical SMILES for [(1R,4S,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate is CNCC(CNC)Oc1cc2c(cc1O)CC#CC1=C(C=CC(N)N1)C[C@H]1CC[C@]3(Cc4cc(O)cc(OC)c4-c4ccc5c(c43)O[C@H]2[C@H]5COC(C)=O)C1.
What is the InChIKey of [(1R,4S,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate?
The InChIKey is SIDZTGQYIKIESJ-NVKXUVMUSA-N. The full InChI is InChI=1S/C44H50N4O7/c1-24(49)53-23-34-31-9-10-32-40-28(15-29(50)17-38(40)52-4)20-44-13-12-25(19-44)14-27-8-11-39(45)48-35(27)7-5-6-26-16-36(51)37(54-30(21-46-2)22-47-3)18-33(26)42(34)55-43(31)41(32)44/h8-11,15-18,25,30,34,39,42,46-48,50-51H,6,12-14,19-23,45H2,1-4H3/t25-,34+,39?,42-,44-/m1/s1.
What are the key properties of [(1R,4S,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate?
[(1R,4S,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate has a molecular weight of 746.90 g/mol, XLogP of 4.98, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate is sourced from PubChem (CID 163164852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).