(16E,18E)-11-chloro-6,21-dihydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-8-one

C29H39ClN2O5 — CID 157476571

About (16E,18E)-11-chloro-6,21-dihydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-8-one

(16E,18E)-11-chloro-6,21-dihydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-8-one (PubChem CID 157476571) has the molecular formula C29H39ClN2O5 and a molecular weight of 531.09 g/mol. Its IUPAC name is (16E,18E)-11-chloro-6,21-dihydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-8-one.

Molecular Properties

• Compound Name: (16E,18E)-11-chloro-6,21-dihydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-8-one
• PubChem CID: 157476571
• Molecular Formula: C29H39ClN2O5
• Molecular Weight: 531.09 g/mol
• Exact Mass: 530.25
• IUPAC Name: (16E,18E)-11-chloro-6,21-dihydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-8-one
• SMILES: C=C1NC2(O)CC(O1)C(C)C1OC1(C)C(O)CC(=O)N(C)c1cc(cc(C)c1Cl)C/C(C)=C/C=C/C2C
• InChI: InChI=1S/C29H39ClN2O5/c1-16-9-8-10-18(3)29(35)15-23(36-20(5)31-29)19(4)27-28(6,37-27)24(33)14-25(34)32(7)22-13-21(11-16)12-17(2)26(22)30/h8-10,12-13,18-19,23-24,27,31,33,35H,5,11,14-15H2,1-4,6-7H3/b10-8+,16-9+
• InChIKey: OBFWNGJFMGKCBX-VYWHLGQJSA-N
• XLogP: 4.39
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.09
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16E,18E)-11-chloro-6,21-dihydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-8-one?

The IUPAC name of (16E,18E)-11-chloro-6,21-dihydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-8-one (CID 157476571) is (16E,18E)-11-chloro-6,21-dihydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-8-one.

What is the SMILES notation for (16E,18E)-11-chloro-6,21-dihydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-8-one?

The canonical SMILES for (16E,18E)-11-chloro-6,21-dihydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-8-one is C=C1NC2(O)CC(O1)C(C)C1OC1(C)C(O)CC(=O)N(C)c1cc(cc(C)c1Cl)C/C(C)=C/C=C/C2C.

What is the InChIKey of (16E,18E)-11-chloro-6,21-dihydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-8-one?

The InChIKey is OBFWNGJFMGKCBX-VYWHLGQJSA-N. The full InChI is InChI=1S/C29H39ClN2O5/c1-16-9-8-10-18(3)29(35)15-23(36-20(5)31-29)19(4)27-28(6,37-27)24(33)14-25(34)32(7)22-13-21(11-16)12-17(2)26(22)30/h8-10,12-13,18-19,23-24,27,31,33,35H,5,11,14-15H2,1-4,6-7H3/b10-8+,16-9+.

What are the key properties of (16E,18E)-11-chloro-6,21-dihydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-8-one?

(16E,18E)-11-chloro-6,21-dihydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-8-one has a molecular weight of 531.09 g/mol, XLogP of 4.39, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (16E,18E)-11-chloro-6,21-dihydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-8-one is sourced from PubChem (CID 157476571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).