ethyl (6S,16R,17R,19R)-9,19-bis(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-17-(2H-indol-5-yl)-3-methoxy-18-oxo-7,11-dioxapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1(21),2,4(8),9,12,14-hexaene-12-carboxylate

C36H37NO9 — CID 163174728

About ethyl (6S,16R,17R,19R)-9,19-bis(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-17-(2H-indol-5-yl)-3-methoxy-18-oxo-7,11-dioxapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1(21),2,4(8),9,12,14-hexaene-12-carboxylate

ethyl (6S,16R,17R,19R)-9,19-bis(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-17-(2H-indol-5-yl)-3-methoxy-18-oxo-7,11-dioxapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1(21),2,4(8),9,12,14-hexaene-12-carboxylate (PubChem CID 163174728) has the molecular formula C36H37NO9 and a molecular weight of 627.69 g/mol. Its IUPAC name is ethyl (6S,16R,17R,19R)-9,19-bis(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-17-(2H-indol-5-yl)-3-methoxy-18-oxo-7,11-dioxapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1(21),2,4(8),9,12,14-hexaene-12-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S,16R,17R,19R)-9,19-bis(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-17-(2H-indol-5-yl)-3-methoxy-18-oxo-7,11-dioxapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1(21),2,4(8),9,12,14-hexaene-12-carboxylate
• PubChem CID: 163174728
• Molecular Formula: C36H37NO9
• Molecular Weight: 627.69 g/mol
• Exact Mass: 627.25
• IUPAC Name: ethyl (6S,16R,17R,19R)-9,19-bis(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-17-(2H-indol-5-yl)-3-methoxy-18-oxo-7,11-dioxapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1(21),2,4(8),9,12,14-hexaene-12-carboxylate
• SMILES: CCOC(=O)C1=C2C=C[C@H]3C(=C2c2c(OC)c4c(c(CO)c2O1)O[C@H](C(C)(C)O)C4)C[C@H](CO)C(=O)[C@H]3c1ccc2c(c1)=CCN=2
• InChI: InChI=1S/C36H37NO9/c1-5-44-35(41)34-21-8-7-20-22(13-19(15-38)30(40)27(20)18-6-9-25-17(12-18)10-11-37-25)28(21)29-32(43-4)23-14-26(36(2,3)42)45-31(23)24(16-39)33(29)46-34/h6-10,12,19-20,26-27,38-39,42H,5,11,13-16H2,1-4H3/t19-,20+,26+,27+/m1/s1
• InChIKey: WUKKURRZWXJCSI-NJPOAPHHSA-N
• XLogP: 2.19
• TPSA: 144.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.69
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (6S,16R,17R,19R)-9,19-bis(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-17-(2H-indol-5-yl)-3-methoxy-18-oxo-7,11-dioxapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1(21),2,4(8),9,12,14-hexaene-12-carboxylate?

The IUPAC name of ethyl (6S,16R,17R,19R)-9,19-bis(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-17-(2H-indol-5-yl)-3-methoxy-18-oxo-7,11-dioxapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1(21),2,4(8),9,12,14-hexaene-12-carboxylate (CID 163174728) is ethyl (6S,16R,17R,19R)-9,19-bis(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-17-(2H-indol-5-yl)-3-methoxy-18-oxo-7,11-dioxapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1(21),2,4(8),9,12,14-hexaene-12-carboxylate.

What is the SMILES notation for ethyl (6S,16R,17R,19R)-9,19-bis(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-17-(2H-indol-5-yl)-3-methoxy-18-oxo-7,11-dioxapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1(21),2,4(8),9,12,14-hexaene-12-carboxylate?

The canonical SMILES for ethyl (6S,16R,17R,19R)-9,19-bis(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-17-(2H-indol-5-yl)-3-methoxy-18-oxo-7,11-dioxapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1(21),2,4(8),9,12,14-hexaene-12-carboxylate is CCOC(=O)C1=C2C=C[C@H]3C(=C2c2c(OC)c4c(c(CO)c2O1)O[C@H](C(C)(C)O)C4)C[C@H](CO)C(=O)[C@H]3c1ccc2c(c1)=CCN=2.

What is the InChIKey of ethyl (6S,16R,17R,19R)-9,19-bis(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-17-(2H-indol-5-yl)-3-methoxy-18-oxo-7,11-dioxapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1(21),2,4(8),9,12,14-hexaene-12-carboxylate?

The InChIKey is WUKKURRZWXJCSI-NJPOAPHHSA-N. The full InChI is InChI=1S/C36H37NO9/c1-5-44-35(41)34-21-8-7-20-22(13-19(15-38)30(40)27(20)18-6-9-25-17(12-18)10-11-37-25)28(21)29-32(43-4)23-14-26(36(2,3)42)45-31(23)24(16-39)33(29)46-34/h6-10,12,19-20,26-27,38-39,42H,5,11,13-16H2,1-4H3/t19-,20+,26+,27+/m1/s1.

What are the key properties of ethyl (6S,16R,17R,19R)-9,19-bis(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-17-(2H-indol-5-yl)-3-methoxy-18-oxo-7,11-dioxapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1(21),2,4(8),9,12,14-hexaene-12-carboxylate?

ethyl (6S,16R,17R,19R)-9,19-bis(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-17-(2H-indol-5-yl)-3-methoxy-18-oxo-7,11-dioxapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1(21),2,4(8),9,12,14-hexaene-12-carboxylate has a molecular weight of 627.69 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S,16R,17R,19R)-9,19-bis(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-17-(2H-indol-5-yl)-3-methoxy-18-oxo-7,11-dioxapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1(21),2,4(8),9,12,14-hexaene-12-carboxylate is sourced from PubChem (CID 163174728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).