[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[butanoyl(methyl)amino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[4,4-dimethylpentanoyl(methyl)amino]propanoate

C77H110Cl2N6O14 — CID 158922840

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[butanoyl(methyl)amino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[4,4-dimethylpentanoyl(methyl)amino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[butanoyl(methyl)amino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[4,4-dimethylpentanoyl(methyl)amino]propanoate (PubChem CID 158922840) has the molecular formula C77H110Cl2N6O14 and a molecular weight of 1414.66 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[butanoyl(methyl)amino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[4,4-dimethylpentanoyl(methyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[butanoyl(methyl)amino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[4,4-dimethylpentanoyl(methyl)amino]propanoate
• PubChem CID: 158922840
• Molecular Formula: C77H110Cl2N6O14
• Molecular Weight: 1414.66 g/mol
• Exact Mass: 1412.75
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[butanoyl(methyl)amino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[4,4-dimethylpentanoyl(methyl)amino]propanoate
• SMILES: C=C1N[C@]2(O)C[C@H](O1)[C@@H](C)[C@@H]1O[C@@]1(C)[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)C)CC(=O)N(C)c1cc(cc(C)c1Cl)C/C(C)=C/C=C/[C@H]2C.C=C1N[C@]2(O)C[C@H](O1)[C@@H](C)[C@@H]1O[C@@]1(C)[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCC)CC(=O)N(C)c1cc(cc(C)c1Cl)C/C(C)=C/C=C/[C@H]2C
• InChI: InChI=1S/C40H58ClN3O7.C37H52ClN3O7/c1-23-14-13-15-25(3)40(48)22-31(49-28(6)42-40)26(4)36-39(10,51-36)32(50-37(47)27(5)43(11)33(45)16-17-38(7,8)9)21-34(46)44(12)30-20-29(18-23)19-24(2)35(30)41;1-11-13-31(42)40(9)25(6)35(44)47-30-19-32(43)41(10)28-18-27(17-22(3)33(28)38)16-21(2)14-12-15-23(4)37(45)20-29(46-26(7)39-37)24(5)34-36(30,8)48-34/h13-15,19-20,25-27,31-32,36,42,48H,6,16-18,21-22H2,1-5,7-12H3;12,14-15,17-18,23-25,29-30,34,39,45H,7,11,13,16,19-20H2,1-6,8-10H3/b15-13+,23-14+;15-12+,21-14+/t25-,26-,27+,31+,32+,36+,39+,40+;23-,24-,25+,29+,30+,34+,36+,37+/m11/s1
• InChIKey: JIBCWXLQICTFQQ-LMKDAJJMSA-N
• XLogP: 12.20
• TPSA: 241.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1414.66
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[butanoyl(methyl)amino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[4,4-dimethylpentanoyl(methyl)amino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[butanoyl(methyl)amino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[4,4-dimethylpentanoyl(methyl)amino]propanoate (CID 158922840) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[butanoyl(methyl)amino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[4,4-dimethylpentanoyl(methyl)amino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[butanoyl(methyl)amino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[4,4-dimethylpentanoyl(methyl)amino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[butanoyl(methyl)amino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[4,4-dimethylpentanoyl(methyl)amino]propanoate is C=C1N[C@]2(O)C[C@H](O1)[C@@H](C)[C@@H]1O[C@@]1(C)[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)C)CC(=O)N(C)c1cc(cc(C)c1Cl)C/C(C)=C/C=C/[C@H]2C.C=C1N[C@]2(O)C[C@H](O1)[C@@H](C)[C@@H]1O[C@@]1(C)[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCC)CC(=O)N(C)c1cc(cc(C)c1Cl)C/C(C)=C/C=C/[C@H]2C.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[butanoyl(methyl)amino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[4,4-dimethylpentanoyl(methyl)amino]propanoate?

The InChIKey is JIBCWXLQICTFQQ-LMKDAJJMSA-N. The full InChI is InChI=1S/C40H58ClN3O7.C37H52ClN3O7/c1-23-14-13-15-25(3)40(48)22-31(49-28(6)42-40)26(4)36-39(10,51-36)32(50-37(47)27(5)43(11)33(45)16-17-38(7,8)9)21-34(46)44(12)30-20-29(18-23)19-24(2)35(30)41;1-11-13-31(42)40(9)25(6)35(44)47-30-19-32(43)41(10)28-18-27(17-22(3)33(28)38)16-21(2)14-12-15-23(4)37(45)20-29(46-26(7)39-37)24(5)34-36(30,8)48-34/h13-15,19-20,25-27,31-32,36,42,48H,6,16-18,21-22H2,1-5,7-12H3;12,14-15,17-18,23-25,29-30,34,39,45H,7,11,13,16,19-20H2,1-6,8-10H3/b15-13+,23-14+;15-12+,21-14+/t25-,26-,27+,31+,32+,36+,39+,40+;23-,24-,25+,29+,30+,34+,36+,37+/m11/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[butanoyl(methyl)amino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[4,4-dimethylpentanoyl(methyl)amino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[butanoyl(methyl)amino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[4,4-dimethylpentanoyl(methyl)amino]propanoate has a molecular weight of 1414.66 g/mol, XLogP of 12.20, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[butanoyl(methyl)amino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-23-methylidene-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[4,4-dimethylpentanoyl(methyl)amino]propanoate is sourced from PubChem (CID 158922840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).