[(2R,3S,5S,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-(dimethylamino)propanoate

C33H46ClN3O9 — CID 154954099

About [(2R,3S,5S,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-(dimethylamino)propanoate

[(2R,3S,5S,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-(dimethylamino)propanoate (PubChem CID 154954099) has the molecular formula C33H46ClN3O9 and a molecular weight of 664.20 g/mol. Its IUPAC name is [(2R,3S,5S,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-(dimethylamino)propanoate.

Molecular Properties

• Compound Name: [(2R,3S,5S,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-(dimethylamino)propanoate
• PubChem CID: 154954099
• Molecular Formula: C33H46ClN3O9
• Molecular Weight: 664.20 g/mol
• Exact Mass: 663.29
• IUPAC Name: [(2R,3S,5S,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-(dimethylamino)propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C)[C@]1(C)O[C@H]1[C@H](C)C1C[C@@](O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C33H46ClN3O9/c1-18-11-10-12-25(43-9)33(41)17-24(44-31(40)35-33)19(2)29-32(4,46-29)26(45-30(39)20(3)36(5)6)16-27(38)37(7)22-14-21(13-18)15-23(42-8)28(22)34/h10-12,14-15,19-20,24-26,29,41H,13,16-17H2,1-9H3,(H,35,40)/b12-10+,18-11+/t19-,20+,24?,25?,26+,29+,32+,33+/m1/s1
• InChIKey: GRNLHSWEOHRIEV-FKTQDMTBSA-N
• XLogP: 3.62
• TPSA: 139.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.20
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
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 [(2R,3S,5S,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-(dimethylamino)propanoate?

The IUPAC name of [(2R,3S,5S,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-(dimethylamino)propanoate (CID 154954099) is [(2R,3S,5S,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-(dimethylamino)propanoate.

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

The canonical SMILES for [(2R,3S,5S,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-(dimethylamino)propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C)[C@]1(C)O[C@H]1[C@H](C)C1C[C@@](O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2.

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

The InChIKey is GRNLHSWEOHRIEV-FKTQDMTBSA-N. The full InChI is InChI=1S/C33H46ClN3O9/c1-18-11-10-12-25(43-9)33(41)17-24(44-31(40)35-33)19(2)29-32(4,46-29)26(45-30(39)20(3)36(5)6)16-27(38)37(7)22-14-21(13-18)15-23(42-8)28(22)34/h10-12,14-15,19-20,24-26,29,41H,13,16-17H2,1-9H3,(H,35,40)/b12-10+,18-11+/t19-,20+,24?,25?,26+,29+,32+,33+/m1/s1.

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

[(2R,3S,5S,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-(dimethylamino)propanoate has a molecular weight of 664.20 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-(dimethylamino)propanoate is sourced from PubChem (CID 154954099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).