[(2R,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[acetyl(methyl)amino]butanoate

C35H49N3O9 — CID 58664950

About [(2R,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[acetyl(methyl)amino]butanoate

[(2R,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[acetyl(methyl)amino]butanoate (PubChem CID 58664950) has the molecular formula C35H49N3O9 and a molecular weight of 655.79 g/mol. Its IUPAC name is [(2R,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[acetyl(methyl)amino]butanoate.

Molecular Properties

• Compound Name: [(2R,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[acetyl(methyl)amino]butanoate
• PubChem CID: 58664950
• Molecular Formula: C35H49N3O9
• Molecular Weight: 655.79 g/mol
• Exact Mass: 655.35
• IUPAC Name: [(2R,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[acetyl(methyl)amino]butanoate
• SMILES: CCC(C(=O)O[C@H]1CC(=O)N(C)c2cc(C)cc(c2)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)C2OC21C)N(C)C(C)=O
• InChI: InChI=1S/C35H49N3O9/c1-10-26(37(7)23(5)39)32(41)46-29-18-30(40)38(8)25-16-21(3)15-24(17-25)14-20(2)12-11-13-28(44-9)35(43)19-27(45-33(42)36-35)22(4)31-34(29,6)47-31/h11-13,15-17,22,26-29,31,43H,10,14,18-19H2,1-9H3,(H,36,42)/b13-11+,20-12+/t22-,26?,27?,28-,29+,31?,34?,35+/m1/s1
• InChIKey: BYDCAVALXJYMIN-SKXCKHNDSA-N
• XLogP: 3.57
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.79
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[acetyl(methyl)amino]butanoate?

The IUPAC name of [(2R,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[acetyl(methyl)amino]butanoate (CID 58664950) is [(2R,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[acetyl(methyl)amino]butanoate.

What is the SMILES notation for [(2R,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[acetyl(methyl)amino]butanoate?

The canonical SMILES for [(2R,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[acetyl(methyl)amino]butanoate is CCC(C(=O)O[C@H]1CC(=O)N(C)c2cc(C)cc(c2)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)C2OC21C)N(C)C(C)=O.

What is the InChIKey of [(2R,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[acetyl(methyl)amino]butanoate?

The InChIKey is BYDCAVALXJYMIN-SKXCKHNDSA-N. The full InChI is InChI=1S/C35H49N3O9/c1-10-26(37(7)23(5)39)32(41)46-29-18-30(40)38(8)25-16-21(3)15-24(17-25)14-20(2)12-11-13-28(44-9)35(43)19-27(45-33(42)36-35)22(4)31-34(29,6)47-31/h11-13,15-17,22,26-29,31,43H,10,14,18-19H2,1-9H3,(H,36,42)/b13-11+,20-12+/t22-,26?,27?,28-,29+,31?,34?,35+/m1/s1.

What are the key properties of [(2R,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[acetyl(methyl)amino]butanoate?

[(2R,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[acetyl(methyl)amino]butanoate has a molecular weight of 655.79 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[acetyl(methyl)amino]butanoate is sourced from PubChem (CID 58664950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).