(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2-methylpropan-2-yl)oxy]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

C32H45ClN2O8 — CID 89115833

About (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2-methylpropan-2-yl)oxy]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2-methylpropan-2-yl)oxy]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione (PubChem CID 89115833) has the molecular formula C32H45ClN2O8 and a molecular weight of 621.17 g/mol. Its IUPAC name is (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2-methylpropan-2-yl)oxy]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione.

Molecular Properties

• Compound Name: (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2-methylpropan-2-yl)oxy]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
• PubChem CID: 89115833
• Molecular Formula: C32H45ClN2O8
• Molecular Weight: 621.17 g/mol
• Exact Mass: 620.29
• IUPAC Name: (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2-methylpropan-2-yl)oxy]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(C)(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C32H45ClN2O8/c1-18-11-10-12-24(40-9)32(38)17-23(41-29(37)34-32)19(2)28-31(6,43-28)25(42-30(3,4)5)16-26(36)35(7)21-14-20(13-18)15-22(39-8)27(21)33/h10-12,14-15,19,23-25,28,38H,13,16-17H2,1-9H3,(H,34,37)/b12-10+,18-11+/t19-,23+,24-,25+,28+,31+,32+/m1/s1
• InChIKey: OVPGCLYYPCYPOY-RKTULMGXSA-N
• XLogP: 4.94
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.17
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2-methylpropan-2-yl)oxy]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

The IUPAC name of (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2-methylpropan-2-yl)oxy]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione (CID 89115833) is (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2-methylpropan-2-yl)oxy]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione.

What is the SMILES notation for (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2-methylpropan-2-yl)oxy]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

The canonical SMILES for (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2-methylpropan-2-yl)oxy]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(C)(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2-methylpropan-2-yl)oxy]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

The InChIKey is OVPGCLYYPCYPOY-RKTULMGXSA-N. The full InChI is InChI=1S/C32H45ClN2O8/c1-18-11-10-12-24(40-9)32(38)17-23(41-29(37)34-32)19(2)28-31(6,43-28)25(42-30(3,4)5)16-26(36)35(7)21-14-20(13-18)15-22(39-8)27(21)33/h10-12,14-15,19,23-25,28,38H,13,16-17H2,1-9H3,(H,34,37)/b12-10+,18-11+/t19-,23+,24-,25+,28+,31+,32+/m1/s1.

What are the key properties of (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2-methylpropan-2-yl)oxy]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2-methylpropan-2-yl)oxy]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione has a molecular weight of 621.17 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2-methylpropan-2-yl)oxy]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione is sourced from PubChem (CID 89115833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).