[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[methyl(propan-2-yl)amino]propanoate;[(16E,18E)-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-(propan-2-ylamino)propanoate;methane

C72H106Cl2N6O14 — CID 165075860

About [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[methyl(propan-2-yl)amino]propanoate;[(16E,18E)-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-(propan-2-ylamino)propanoate;methane

[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[methyl(propan-2-yl)amino]propanoate;[(16E,18E)-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-(propan-2-ylamino)propanoate;methane (PubChem CID 165075860) has the molecular formula C72H106Cl2N6O14 and a molecular weight of 1350.57 g/mol. Its IUPAC name is [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[methyl(propan-2-yl)amino]propanoate;[(16E,18E)-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-(propan-2-ylamino)propanoate;methane.

Molecular Properties

• Compound Name: [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[methyl(propan-2-yl)amino]propanoate;[(16E,18E)-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-(propan-2-ylamino)propanoate;methane
• PubChem CID: 165075860
• Molecular Formula: C72H106Cl2N6O14
• Molecular Weight: 1350.57 g/mol
• Exact Mass: 1348.71
• IUPAC Name: [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[methyl(propan-2-yl)amino]propanoate;[(16E,18E)-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-(propan-2-ylamino)propanoate;methane
• SMILES: C.C=C1NC2(O)CC(O1)C(C)C1OC1(C)C(OC(=O)[C@H](C)NC(C)C)CC(=O)N(C)c1cc(cc(C)c1Cl)C/C(C)=C/C=C/C2C.C=C1N[C@]2(O)CC(O1)[C@@H](C)[C@@H]1O[C@@]1(C)[C@@H](OC(=O)[C@H](C)N(C)C(C)C)CC(=O)N(C)c1cc(cc(OC)c1Cl)C/C(C)=C/C=C/[C@H]2OC
• InChI: InChI=1S/C36H52ClN3O8.C35H50ClN3O6.CH4/c1-20(2)39(8)23(5)34(42)47-30-18-31(41)40(9)26-16-25(17-27(44-10)32(26)37)15-21(3)13-12-14-29(45-11)36(43)19-28(46-24(6)38-36)22(4)33-35(30,7)48-33;1-19(2)37-24(7)33(41)44-29-17-30(40)39(10)27-16-26(15-21(4)31(27)36)14-20(3)12-11-13-22(5)35(42)18-28(43-25(8)38-35)23(6)32-34(29,9)45-32;/h12-14,16-17,20,22-23,28-30,33,38,43H,6,15,18-19H2,1-5,7-11H3;11-13,15-16,19,22-24,28-29,32,37-38,42H,8,14,17-18H2,1-7,9-10H3;1H4/b14-12+,21-13+;13-11+,20-12+;/t22-,23+,28?,29-,30+,33+,35+,36+;22?,23?,24-,28?,29?,32?,34?,35?;/m10./s1
• InChIKey: UHFFRXBFWHYPIB-JQOCAQSFSA-N
• XLogP: 10.71
• TPSA: 234.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.57
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[methyl(propan-2-yl)amino]propanoate;[(16E,18E)-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-(propan-2-ylamino)propanoate;methane?

The IUPAC name of [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[methyl(propan-2-yl)amino]propanoate;[(16E,18E)-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-(propan-2-ylamino)propanoate;methane (CID 165075860) is [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[methyl(propan-2-yl)amino]propanoate;[(16E,18E)-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-(propan-2-ylamino)propanoate;methane.

What is the SMILES notation for [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[methyl(propan-2-yl)amino]propanoate;[(16E,18E)-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-(propan-2-ylamino)propanoate;methane?

The canonical SMILES for [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[methyl(propan-2-yl)amino]propanoate;[(16E,18E)-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-(propan-2-ylamino)propanoate;methane is C.C=C1NC2(O)CC(O1)C(C)C1OC1(C)C(OC(=O)[C@H](C)NC(C)C)CC(=O)N(C)c1cc(cc(C)c1Cl)C/C(C)=C/C=C/C2C.C=C1N[C@]2(O)CC(O1)[C@@H](C)[C@@H]1O[C@@]1(C)[C@@H](OC(=O)[C@H](C)N(C)C(C)C)CC(=O)N(C)c1cc(cc(OC)c1Cl)C/C(C)=C/C=C/[C@H]2OC.

What is the InChIKey of [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[methyl(propan-2-yl)amino]propanoate;[(16E,18E)-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-(propan-2-ylamino)propanoate;methane?

The InChIKey is UHFFRXBFWHYPIB-JQOCAQSFSA-N. The full InChI is InChI=1S/C36H52ClN3O8.C35H50ClN3O6.CH4/c1-20(2)39(8)23(5)34(42)47-30-18-31(41)40(9)26-16-25(17-27(44-10)32(26)37)15-21(3)13-12-14-29(45-11)36(43)19-28(46-24(6)38-36)22(4)33-35(30,7)48-33;1-19(2)37-24(7)33(41)44-29-17-30(40)39(10)27-16-26(15-21(4)31(27)36)14-20(3)12-11-13-22(5)35(42)18-28(43-25(8)38-35)23(6)32-34(29,9)45-32;/h12-14,16-17,20,22-23,28-30,33,38,43H,6,15,18-19H2,1-5,7-11H3;11-13,15-16,19,22-24,28-29,32,37-38,42H,8,14,17-18H2,1-7,9-10H3;1H4/b14-12+,21-13+;13-11+,20-12+;/t22-,23+,28?,29-,30+,33+,35+,36+;22?,23?,24-,28?,29?,32?,34?,35?;/m10./s1.

What are the key properties of [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[methyl(propan-2-yl)amino]propanoate;[(16E,18E)-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-(propan-2-ylamino)propanoate;methane?

[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[methyl(propan-2-yl)amino]propanoate;[(16E,18E)-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-(propan-2-ylamino)propanoate;methane has a molecular weight of 1350.57 g/mol, XLogP of 10.71, 10 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[methyl(propan-2-yl)amino]propanoate;[(16E,18E)-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-(propan-2-ylamino)propanoate;methane is sourced from PubChem (CID 165075860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).