[(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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

C31H44ClN3O9 — CID 139457945

About [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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

[(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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 139457945) has the molecular formula C31H44ClN3O9 and a molecular weight of 638.16 g/mol. Its IUPAC name is [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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: [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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: 139457945
• Molecular Formula: C31H44ClN3O9
• Molecular Weight: 638.16 g/mol
• Exact Mass: 637.28
• IUPAC Name: [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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(O)C[C@@H](C[C@@H]3O[C@@]13C)OC(=O)N2
• InChI: InChI=1S/C31H44ClN3O9/c1-17-9-8-10-23(41-7)31(39)16-20(42-29(38)34-31)14-25-30(3,44-25)24(43-28(37)18(2)33-4)15-26(36)35(5)21-12-19(11-17)13-22(40-6)27(21)32/h8-10,12-13,18,20,23-26,33,36,39H,11,14-16H2,1-7H3,(H,34,38)/b10-8+,17-9+/t18-,20+,23+,24-,25-,26?,30-,31-/m0/s1
• InChIKey: FHXGDKBQVFEJNG-LALPUPPVSA-N
• XLogP: 2.82
• TPSA: 151.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.16
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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 [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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 139457945) is [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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 [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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 [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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(O)C[C@@H](C[C@@H]3O[C@@]13C)OC(=O)N2.

What is the InChIKey of [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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 FHXGDKBQVFEJNG-LALPUPPVSA-N. The full InChI is InChI=1S/C31H44ClN3O9/c1-17-9-8-10-23(41-7)31(39)16-20(42-29(38)34-31)14-25-30(3,44-25)24(43-28(37)18(2)33-4)15-26(36)35(5)21-12-19(11-17)13-22(40-6)27(21)32/h8-10,12-13,18,20,23-26,33,36,39H,11,14-16H2,1-7H3,(H,34,38)/b10-8+,17-9+/t18-,20+,23+,24-,25-,26?,30-,31-/m0/s1.

What are the key properties of [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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?

[(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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 638.16 g/mol, XLogP of 2.82, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-5,9,16-trimethyl-23-oxo-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 139457945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).