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

C27H35ClN2O8 — CID 163685714

About (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,20,21-trihydroxy-12-methoxy-2,5,9,16-tetramethyl-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-6,20,21-trihydroxy-12-methoxy-2,5,9,16-tetramethyl-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 163685714) has the molecular formula C27H35ClN2O8 and a molecular weight of 551.04 g/mol. Its IUPAC name is (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,20,21-trihydroxy-12-methoxy-2,5,9,16-tetramethyl-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-6,20,21-trihydroxy-12-methoxy-2,5,9,16-tetramethyl-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: 163685714
• Molecular Formula: C27H35ClN2O8
• Molecular Weight: 551.04 g/mol
• Exact Mass: 550.21
• IUPAC Name: (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,20,21-trihydroxy-12-methoxy-2,5,9,16-tetramethyl-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](O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](O)/C=C/C=C(\C)C2
• InChI: InChI=1S/C27H35ClN2O8/c1-14-7-6-8-20(31)27(35)13-19(37-25(34)29-27)15(2)24-26(3,38-24)21(32)12-22(33)30(4)17-10-16(9-14)11-18(36-5)23(17)28/h6-8,10-11,15,19-21,24,31-32,35H,9,12-13H2,1-5H3,(H,29,34)/b8-6+,14-7+/t15-,19+,20-,21+,24+,26+,27+/m1/s1
• InChIKey: JORUYTCCOQETNR-VISQMDKUSA-N
• XLogP: 2.46
• TPSA: 141.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.04
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
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-6,20,21-trihydroxy-12-methoxy-2,5,9,16-tetramethyl-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-6,20,21-trihydroxy-12-methoxy-2,5,9,16-tetramethyl-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 163685714) is (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,20,21-trihydroxy-12-methoxy-2,5,9,16-tetramethyl-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-6,20,21-trihydroxy-12-methoxy-2,5,9,16-tetramethyl-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-6,20,21-trihydroxy-12-methoxy-2,5,9,16-tetramethyl-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](O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](O)/C=C/C=C(\C)C2.

What is the InChIKey of (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,20,21-trihydroxy-12-methoxy-2,5,9,16-tetramethyl-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 JORUYTCCOQETNR-VISQMDKUSA-N. The full InChI is InChI=1S/C27H35ClN2O8/c1-14-7-6-8-20(31)27(35)13-19(37-25(34)29-27)15(2)24-26(3,38-24)21(32)12-22(33)30(4)17-10-16(9-14)11-18(36-5)23(17)28/h6-8,10-11,15,19-21,24,31-32,35H,9,12-13H2,1-5H3,(H,29,34)/b8-6+,14-7+/t15-,19+,20-,21+,24+,26+,27+/m1/s1.

What are the key properties of (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,20,21-trihydroxy-12-methoxy-2,5,9,16-tetramethyl-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-6,20,21-trihydroxy-12-methoxy-2,5,9,16-tetramethyl-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 551.04 g/mol, XLogP of 2.46, 1 rotatable bonds, 4 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-6,20,21-trihydroxy-12-methoxy-2,5,9,16-tetramethyl-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 163685714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).