[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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] 2-methyl-6-sulfanylheptanoate

About [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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] 2-methyl-6-sulfanylheptanoate

[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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] 2-methyl-6-sulfanylheptanoate (PubChem CID 118258204) has the molecular formula C36H51ClN2O7S and a molecular weight of 691.33 g/mol. Its IUPAC name is [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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] 2-methyl-6-sulfanylheptanoate.

Molecular Properties

Compound Name	[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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] 2-methyl-6-sulfanylheptanoate
PubChem CID	118258204
Molecular Formula	C36H51ClN2O7S
Molecular Weight	691.33 g/mol
Exact Mass	690.31
IUPAC Name	[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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] 2-methyl-6-sulfanylheptanoate
SMILES	C/C1=C\C=C\C(C)C2(O)CC(OC(=O)N2)C(C)C2OC2(C)C(OC(=O)C(C)CCCC(C)S)CC(=O)N(C)c2cc(cc(C)c2Cl)C1
InChI	InChI=1S/C36H51ClN2O7S/c1-20-11-9-13-23(4)36(43)19-28(44-34(42)38-36)25(6)32-35(7,46-32)29(45-33(41)21(2)12-10-14-24(5)47)18-30(40)39(8)27-17-26(15-20)16-22(3)31(27)37/h9,11,13,16-17,21,23-25,28-29,32,43,47H,10,12,14-15,18-19H2,1-8H3,(H,38,42)/b13-9+,20-11+
InChIKey	QCLDXWIGFCFSQL-GFQJXZDYSA-N
XLogP	6.71
TPSA	117.70 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.33
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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] 2-methyl-6-sulfanylheptanoate?

The IUPAC name of [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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] 2-methyl-6-sulfanylheptanoate (CID 118258204) is [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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] 2-methyl-6-sulfanylheptanoate.

What is the SMILES notation for [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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] 2-methyl-6-sulfanylheptanoate?

The canonical SMILES for [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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] 2-methyl-6-sulfanylheptanoate is C/C1=C\C=C\C(C)C2(O)CC(OC(=O)N2)C(C)C2OC2(C)C(OC(=O)C(C)CCCC(C)S)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.

What is the InChIKey of [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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] 2-methyl-6-sulfanylheptanoate?

The InChIKey is QCLDXWIGFCFSQL-GFQJXZDYSA-N. The full InChI is InChI=1S/C36H51ClN2O7S/c1-20-11-9-13-23(4)36(43)19-28(44-34(42)38-36)25(6)32-35(7,46-32)29(45-33(41)21(2)12-10-14-24(5)47)18-30(40)39(8)27-17-26(15-20)16-22(3)31(27)37/h9,11,13,16-17,21,23-25,28-29,32,43,47H,10,12,14-15,18-19H2,1-8H3,(H,38,42)/b13-9+,20-11+.

What are the key properties of [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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] 2-methyl-6-sulfanylheptanoate?

[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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] 2-methyl-6-sulfanylheptanoate has a molecular weight of 691.33 g/mol, XLogP of 6.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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] 2-methyl-6-sulfanylheptanoate is sourced from PubChem (CID 118258204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).