[(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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] N-[4-(1-aminoprop-2-enylideneamino)-3-ethenylphenyl]carbamate

C39H46ClN5O9 — CID 146228605

About [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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] N-[4-(1-aminoprop-2-enylideneamino)-3-ethenylphenyl]carbamate

[(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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] N-[4-(1-aminoprop-2-enylideneamino)-3-ethenylphenyl]carbamate (PubChem CID 146228605) has the molecular formula C39H46ClN5O9 and a molecular weight of 764.28 g/mol. Its IUPAC name is [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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] N-[4-(1-aminoprop-2-enylideneamino)-3-ethenylphenyl]carbamate.

Molecular Properties

• Compound Name: [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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] N-[4-(1-aminoprop-2-enylideneamino)-3-ethenylphenyl]carbamate
• PubChem CID: 146228605
• Molecular Formula: C39H46ClN5O9
• Molecular Weight: 764.28 g/mol
• Exact Mass: 763.30
• IUPAC Name: [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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] N-[4-(1-aminoprop-2-enylideneamino)-3-ethenylphenyl]carbamate
• SMILES: C=C/C(N)=N\c1ccc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@@H](C[C@@H]4O[C@@]24C)OC(=O)N3)cc1C=C
• InChI: InChI=1S/C39H46ClN5O9/c1-8-24-18-25(13-14-27(24)43-33(41)9-2)42-36(47)53-31-20-34(46)45(5)28-16-23(17-29(50-6)35(28)40)15-22(3)11-10-12-30(51-7)39(49)21-26(52-37(48)44-39)19-32-38(31,4)54-32/h8-14,16-18,26,30-32,49H,1-2,15,19-21H2,3-7H3,(H2,41,43)(H,42,47)(H,44,48)/b12-10+,22-11+/t26-,30-,31+,32+,38+,39+/m1/s1
• InChIKey: WKHWYMXEOSXGEJ-YOYQSXQPSA-N
• XLogP: 5.94
• TPSA: 186.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.28
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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] N-[4-(1-aminoprop-2-enylideneamino)-3-ethenylphenyl]carbamate?

The IUPAC name of [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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] N-[4-(1-aminoprop-2-enylideneamino)-3-ethenylphenyl]carbamate (CID 146228605) is [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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] N-[4-(1-aminoprop-2-enylideneamino)-3-ethenylphenyl]carbamate.

What is the SMILES notation for [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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] N-[4-(1-aminoprop-2-enylideneamino)-3-ethenylphenyl]carbamate?

The canonical SMILES for [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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] N-[4-(1-aminoprop-2-enylideneamino)-3-ethenylphenyl]carbamate is C=C/C(N)=N\c1ccc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@@H](C[C@@H]4O[C@@]24C)OC(=O)N3)cc1C=C.

What is the InChIKey of [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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] N-[4-(1-aminoprop-2-enylideneamino)-3-ethenylphenyl]carbamate?

The InChIKey is WKHWYMXEOSXGEJ-YOYQSXQPSA-N. The full InChI is InChI=1S/C39H46ClN5O9/c1-8-24-18-25(13-14-27(24)43-33(41)9-2)42-36(47)53-31-20-34(46)45(5)28-16-23(17-29(50-6)35(28)40)15-22(3)11-10-12-30(51-7)39(49)21-26(52-37(48)44-39)19-32-38(31,4)54-32/h8-14,16-18,26,30-32,49H,1-2,15,19-21H2,3-7H3,(H2,41,43)(H,42,47)(H,44,48)/b12-10+,22-11+/t26-,30-,31+,32+,38+,39+/m1/s1.

What are the key properties of [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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] N-[4-(1-aminoprop-2-enylideneamino)-3-ethenylphenyl]carbamate?

[(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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] N-[4-(1-aminoprop-2-enylideneamino)-3-ethenylphenyl]carbamate has a molecular weight of 764.28 g/mol, XLogP of 5.94, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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] N-[4-(1-aminoprop-2-enylideneamino)-3-ethenylphenyl]carbamate is sourced from PubChem (CID 146228605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).