(19R,21R,22S)-8-chloro-3,19,21,22-tetrahydroxy-10,15,26-trimethoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione

C31H32ClNO10 — CID 132526183

About (19R,21R,22S)-8-chloro-3,19,21,22-tetrahydroxy-10,15,26-trimethoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione

(19R,21R,22S)-8-chloro-3,19,21,22-tetrahydroxy-10,15,26-trimethoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione (PubChem CID 132526183) has the molecular formula C31H32ClNO10 and a molecular weight of 614.05 g/mol. Its IUPAC name is (19R,21R,22S)-8-chloro-3,19,21,22-tetrahydroxy-10,15,26-trimethoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione.

Molecular Properties

• Compound Name: (19R,21R,22S)-8-chloro-3,19,21,22-tetrahydroxy-10,15,26-trimethoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione
• PubChem CID: 132526183
• Molecular Formula: C31H32ClNO10
• Molecular Weight: 614.05 g/mol
• Exact Mass: 613.17
• IUPAC Name: (19R,21R,22S)-8-chloro-3,19,21,22-tetrahydroxy-10,15,26-trimethoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione
• SMILES: CCCc1c(Cl)c2c(OC)c3c(c(O)c2c(=O)n1C)-c1c(c(OC)c2oc4c(c(=O)c2c1OC)[C@H](O)[C@H](O)C[C@H]4O)CC3
• InChI: InChI=1S/C31H32ClNO10/c1-6-7-13-22(32)18-19(31(39)33(13)2)24(37)16-11(26(18)40-3)8-9-12-17(16)29(42-5)21-25(38)20-23(36)14(34)10-15(35)28(20)43-30(21)27(12)41-4/h14-15,23,34-37H,6-10H2,1-5H3/t14-,15-,23-/m1/s1
• InChIKey: FPUMSCJSBWAVGC-GGOJBBCOSA-N
• XLogP: 3.58
• TPSA: 160.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.05
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (19R,21R,22S)-8-chloro-3,19,21,22-tetrahydroxy-10,15,26-trimethoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione?

The IUPAC name of (19R,21R,22S)-8-chloro-3,19,21,22-tetrahydroxy-10,15,26-trimethoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione (CID 132526183) is (19R,21R,22S)-8-chloro-3,19,21,22-tetrahydroxy-10,15,26-trimethoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione.

What is the SMILES notation for (19R,21R,22S)-8-chloro-3,19,21,22-tetrahydroxy-10,15,26-trimethoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione?

The canonical SMILES for (19R,21R,22S)-8-chloro-3,19,21,22-tetrahydroxy-10,15,26-trimethoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione is CCCc1c(Cl)c2c(OC)c3c(c(O)c2c(=O)n1C)-c1c(c(OC)c2oc4c(c(=O)c2c1OC)[C@H](O)[C@H](O)C[C@H]4O)CC3.

What is the InChIKey of (19R,21R,22S)-8-chloro-3,19,21,22-tetrahydroxy-10,15,26-trimethoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione?

The InChIKey is FPUMSCJSBWAVGC-GGOJBBCOSA-N. The full InChI is InChI=1S/C31H32ClNO10/c1-6-7-13-22(32)18-19(31(39)33(13)2)24(37)16-11(26(18)40-3)8-9-12-17(16)29(42-5)21-25(38)20-23(36)14(34)10-15(35)28(20)43-30(21)27(12)41-4/h14-15,23,34-37H,6-10H2,1-5H3/t14-,15-,23-/m1/s1.

What are the key properties of (19R,21R,22S)-8-chloro-3,19,21,22-tetrahydroxy-10,15,26-trimethoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione?

(19R,21R,22S)-8-chloro-3,19,21,22-tetrahydroxy-10,15,26-trimethoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione has a molecular weight of 614.05 g/mol, XLogP of 3.58, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,21R,22S)-8-chloro-3,19,21,22-tetrahydroxy-10,15,26-trimethoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione is sourced from PubChem (CID 132526183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).