[(1S,4R,5R,21S,36R)-9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(3-methylbutylamino)ethoxy]-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate

C56H64N4O7 — CID 162809667

About [(1S,4R,5R,21S,36R)-9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(3-methylbutylamino)ethoxy]-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate

[(1S,4R,5R,21S,36R)-9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(3-methylbutylamino)ethoxy]-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate (PubChem CID 162809667) has the molecular formula C56H64N4O7 and a molecular weight of 905.15 g/mol. Its IUPAC name is [(1S,4R,5R,21S,36R)-9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(3-methylbutylamino)ethoxy]-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,4R,5R,21S,36R)-9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(3-methylbutylamino)ethoxy]-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate
• PubChem CID: 162809667
• Molecular Formula: C56H64N4O7
• Molecular Weight: 905.15 g/mol
• Exact Mass: 904.48
• IUPAC Name: [(1S,4R,5R,21S,36R)-9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(3-methylbutylamino)ethoxy]-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate
• SMILES: CCNc1ccccc1CC[C@H]1c2ccc(N)nc2C#CCc2cc(O)c(OCCNCCC(C)C)cc2[C@H]2Oc3c(ccc4c3[C@]3(CC[C@@H]1C3)Cc1cc(O)cc(OC)c1-4)[C@@H]2COC(C)=O
• InChI: InChI=1S/C56H64N4O7/c1-6-59-46-12-8-7-10-35(46)14-15-40-37-20-22-56(30-37)31-38-26-39(62)28-50(64-5)52(38)43-17-16-42-45(32-66-34(4)61)54(67-55(42)53(43)56)44-29-49(65-25-24-58-23-21-33(2)3)48(63)27-36(44)11-9-13-47-41(40)18-19-51(57)60-47/h7-8,10,12,16-19,26-29,33,37,40,45,54,58-59,62-63H,6,11,14-15,20-25,30-32H2,1-5H3,(H2,57,60)/t37-,40-,45+,54-,56+/m1/s1
• InChIKey: QDCMSYBVXJLOHL-LQUXNZGPSA-N
• XLogP: 9.90
• TPSA: 157.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.15
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,21S,36R)-9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(3-methylbutylamino)ethoxy]-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate?

The IUPAC name of [(1S,4R,5R,21S,36R)-9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(3-methylbutylamino)ethoxy]-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate (CID 162809667) is [(1S,4R,5R,21S,36R)-9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(3-methylbutylamino)ethoxy]-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate.

What is the SMILES notation for [(1S,4R,5R,21S,36R)-9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(3-methylbutylamino)ethoxy]-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate?

The canonical SMILES for [(1S,4R,5R,21S,36R)-9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(3-methylbutylamino)ethoxy]-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate is CCNc1ccccc1CC[C@H]1c2ccc(N)nc2C#CCc2cc(O)c(OCCNCCC(C)C)cc2[C@H]2Oc3c(ccc4c3[C@]3(CC[C@@H]1C3)Cc1cc(O)cc(OC)c1-4)[C@@H]2COC(C)=O.

What is the InChIKey of [(1S,4R,5R,21S,36R)-9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(3-methylbutylamino)ethoxy]-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate?

The InChIKey is QDCMSYBVXJLOHL-LQUXNZGPSA-N. The full InChI is InChI=1S/C56H64N4O7/c1-6-59-46-12-8-7-10-35(46)14-15-40-37-20-22-56(30-37)31-38-26-39(62)28-50(64-5)52(38)43-17-16-42-45(32-66-34(4)61)54(67-55(42)53(43)56)44-29-49(65-25-24-58-23-21-33(2)3)48(63)27-36(44)11-9-13-47-41(40)18-19-51(57)60-47/h7-8,10,12,16-19,26-29,33,37,40,45,54,58-59,62-63H,6,11,14-15,20-25,30-32H2,1-5H3,(H2,57,60)/t37-,40-,45+,54-,56+/m1/s1.

What are the key properties of [(1S,4R,5R,21S,36R)-9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(3-methylbutylamino)ethoxy]-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate?

[(1S,4R,5R,21S,36R)-9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(3-methylbutylamino)ethoxy]-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate has a molecular weight of 905.15 g/mol, XLogP of 9.90, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,5R,21S,36R)-9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(3-methylbutylamino)ethoxy]-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate is sourced from PubChem (CID 162809667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).