[(1S,2R,3S,5S,16E,18Z,20R,21S)-11-chloro-21-hydroxy-16-(hydroxymethyl)-12,20-dimethoxy-2,5,9-trimethyl-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] propanoate

C31H41ClN2O10 — CID 101312197

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

[(1S,2R,3S,5S,16E,18Z,20R,21S)-11-chloro-21-hydroxy-16-(hydroxymethyl)-12,20-dimethoxy-2,5,9-trimethyl-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] propanoate (PubChem CID 101312197) has the molecular formula C31H41ClN2O10 and a molecular weight of 637.13 g/mol. Its IUPAC name is [(1S,2R,3S,5S,16E,18Z,20R,21S)-11-chloro-21-hydroxy-16-(hydroxymethyl)-12,20-dimethoxy-2,5,9-trimethyl-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] propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,16E,18Z,20R,21S)-11-chloro-21-hydroxy-16-(hydroxymethyl)-12,20-dimethoxy-2,5,9-trimethyl-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] propanoate
• PubChem CID: 101312197
• Molecular Formula: C31H41ClN2O10
• Molecular Weight: 637.13 g/mol
• Exact Mass: 636.24
• IUPAC Name: [(1S,2R,3S,5S,16E,18Z,20R,21S)-11-chloro-21-hydroxy-16-(hydroxymethyl)-12,20-dimethoxy-2,5,9-trimethyl-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] propanoate
• SMILES: CCC(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(CO)=C\C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C
• InChI: InChI=1S/C31H41ClN2O10/c1-7-26(37)43-24-14-25(36)34(4)20-12-19(13-21(40-5)27(20)32)11-18(16-35)9-8-10-23(41-6)31(39)15-22(42-29(38)33-31)17(2)28-30(24,3)44-28/h8-10,12-13,17,22-24,28,35,39H,7,11,14-16H2,1-6H3,(H,33,38)/b10-8-,18-9+/t17-,22+,23-,24?,28+,30+,31+/m1/s1
• InChIKey: FBILNRNPKZLYPU-CXBRHBMWSA-N
• XLogP: 3.05
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.13
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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,16E,18Z,20R,21S)-11-chloro-21-hydroxy-16-(hydroxymethyl)-12,20-dimethoxy-2,5,9-trimethyl-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] propanoate?

The IUPAC name of [(1S,2R,3S,5S,16E,18Z,20R,21S)-11-chloro-21-hydroxy-16-(hydroxymethyl)-12,20-dimethoxy-2,5,9-trimethyl-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] propanoate (CID 101312197) is [(1S,2R,3S,5S,16E,18Z,20R,21S)-11-chloro-21-hydroxy-16-(hydroxymethyl)-12,20-dimethoxy-2,5,9-trimethyl-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] propanoate.

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

The canonical SMILES for [(1S,2R,3S,5S,16E,18Z,20R,21S)-11-chloro-21-hydroxy-16-(hydroxymethyl)-12,20-dimethoxy-2,5,9-trimethyl-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] propanoate is CCC(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(CO)=C\C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C.

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

The InChIKey is FBILNRNPKZLYPU-CXBRHBMWSA-N. The full InChI is InChI=1S/C31H41ClN2O10/c1-7-26(37)43-24-14-25(36)34(4)20-12-19(13-21(40-5)27(20)32)11-18(16-35)9-8-10-23(41-6)31(39)15-22(42-29(38)33-31)17(2)28-30(24,3)44-28/h8-10,12-13,17,22-24,28,35,39H,7,11,14-16H2,1-6H3,(H,33,38)/b10-8-,18-9+/t17-,22+,23-,24?,28+,30+,31+/m1/s1.

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

[(1S,2R,3S,5S,16E,18Z,20R,21S)-11-chloro-21-hydroxy-16-(hydroxymethyl)-12,20-dimethoxy-2,5,9-trimethyl-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] propanoate has a molecular weight of 637.13 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,16E,18Z,20R,21S)-11-chloro-21-hydroxy-16-(hydroxymethyl)-12,20-dimethoxy-2,5,9-trimethyl-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] propanoate is sourced from PubChem (CID 101312197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).