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

C28H37ClN2O7 — CID 90164486

About (1S,2R,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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 90164486) has the molecular formula C28H37ClN2O7 and a molecular weight of 549.06 g/mol. Its IUPAC name is (1S,2R,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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: 90164486
• Molecular Formula: C28H37ClN2O7
• Molecular Weight: 549.06 g/mol
• Exact Mass: 548.23
• IUPAC Name: (1S,2R,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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: CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](O)C2(C)OC2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2
• InChI: InChI=1S/C28H37ClN2O7/c1-15-8-7-9-22(36-6)28(35)14-20(37-26(34)30-28)17(3)25-27(4,38-25)21(32)13-23(33)31(5)19-12-18(10-15)11-16(2)24(19)29/h7-9,11-12,17,20-22,25,32,35H,10,13-14H2,1-6H3,(H,30,34)/b9-7+,15-8+/t17-,20+,21+,22-,25?,27?,28+/m1/s1
• InChIKey: HJVXPWHPKAVNLS-GRMOEYBASA-N
• XLogP: 3.42
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.06
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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 90164486) is (1S,2R,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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 CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](O)C2(C)OC2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.

What is the InChIKey of (1S,2R,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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 HJVXPWHPKAVNLS-GRMOEYBASA-N. The full InChI is InChI=1S/C28H37ClN2O7/c1-15-8-7-9-22(36-6)28(35)14-20(37-26(34)30-28)17(3)25-27(4,38-25)21(32)13-23(33)31(5)19-12-18(10-15)11-16(2)24(19)29/h7-9,11-12,17,20-22,25,32,35H,10,13-14H2,1-6H3,(H,30,34)/b9-7+,15-8+/t17-,20+,21+,22-,25?,27?,28+/m1/s1.

What are the key properties of (1S,2R,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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 549.06 g/mol, XLogP of 3.42, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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 90164486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).