[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-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] (2S)-2-(methylamino)propanoate

C33H46ClN3O8 — CID 167219557

About [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-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] (2S)-2-(methylamino)propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-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] (2S)-2-(methylamino)propanoate (PubChem CID 167219557) has the molecular formula C33H46ClN3O8 and a molecular weight of 648.20 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-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] (2S)-2-(methylamino)propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-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] (2S)-2-(methylamino)propanoate
• PubChem CID: 167219557
• Molecular Formula: C33H46ClN3O8
• Molecular Weight: 648.20 g/mol
• Exact Mass: 647.30
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-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] (2S)-2-(methylamino)propanoate
• SMILES: CN[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(C)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C
• InChI: InChI=1S/C33H46ClN3O8/c1-18-11-10-12-25(42-9)32(4)17-24(43-31(40)36-32)19(2)29-33(5,45-29)26(44-30(39)20(3)35-6)16-27(38)37(7)22-14-21(13-18)15-23(41-8)28(22)34/h10-12,14-15,19-20,24-26,29,35H,13,16-17H2,1-9H3,(H,36,40)/b12-10+,18-11+/t19-,20+,24+,25-,26+,29+,32-,33+/m1/s1
• InChIKey: ORXMEMRHSOGJKO-JBEKATOSSA-N
• XLogP: 4.35
• TPSA: 127.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.20
LogP ≤ 5	4.35
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 [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-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] (2S)-2-(methylamino)propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-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] (2S)-2-(methylamino)propanoate (CID 167219557) is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-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] (2S)-2-(methylamino)propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-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] (2S)-2-(methylamino)propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-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] (2S)-2-(methylamino)propanoate is CN[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(C)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-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] (2S)-2-(methylamino)propanoate?

The InChIKey is ORXMEMRHSOGJKO-JBEKATOSSA-N. The full InChI is InChI=1S/C33H46ClN3O8/c1-18-11-10-12-25(42-9)32(4)17-24(43-31(40)36-32)19(2)29-33(5,45-29)26(44-30(39)20(3)35-6)16-27(38)37(7)22-14-21(13-18)15-23(41-8)28(22)34/h10-12,14-15,19-20,24-26,29,35H,13,16-17H2,1-9H3,(H,36,40)/b12-10+,18-11+/t19-,20+,24+,25-,26+,29+,32-,33+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-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] (2S)-2-(methylamino)propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-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] (2S)-2-(methylamino)propanoate has a molecular weight of 648.20 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16,21-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] (2S)-2-(methylamino)propanoate is sourced from PubChem (CID 167219557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).