(2R,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-8-(2-hydroxyethyl)-5,6-dimethoxy-21-phenylspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid

C32H33NO12 — CID 162840859

About (2R,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-8-(2-hydroxyethyl)-5,6-dimethoxy-21-phenylspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid

(2R,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-8-(2-hydroxyethyl)-5,6-dimethoxy-21-phenylspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid (PubChem CID 162840859) has the molecular formula C32H33NO12 and a molecular weight of 623.61 g/mol. Its IUPAC name is (2R,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-8-(2-hydroxyethyl)-5,6-dimethoxy-21-phenylspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid.

Molecular Properties

• Compound Name: (2R,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-8-(2-hydroxyethyl)-5,6-dimethoxy-21-phenylspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid
• PubChem CID: 162840859
• Molecular Formula: C32H33NO12
• Molecular Weight: 623.61 g/mol
• Exact Mass: 623.20
• IUPAC Name: (2R,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-8-(2-hydroxyethyl)-5,6-dimethoxy-21-phenylspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid
• SMILES: COc1cc(CCO)c2c(c1OC)O[C@H]1c3c(-c4ccccc4)cc4c(c3OC[C@@H]21)NC[C@@]1(O4)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C32H33NO12/c1-40-19-10-15(8-9-34)20-17-12-42-27-21(25(17)43-28(20)26(19)41-2)16(14-6-4-3-5-7-14)11-18-22(27)33-13-32(44-18)30(37)24(36)23(35)29(45-32)31(38)39/h3-7,10-11,17,23-25,29-30,33-37H,8-9,12-13H2,1-2H3,(H,38,39)/t17-,23-,24-,25+,29-,30+,32+/m0/s1
• InChIKey: STOQZSKZDBJPFX-OACQHONRSA-N
• XLogP: 1.58
• TPSA: 185.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.61
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-8-(2-hydroxyethyl)-5,6-dimethoxy-21-phenylspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid?

The IUPAC name of (2R,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-8-(2-hydroxyethyl)-5,6-dimethoxy-21-phenylspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid (CID 162840859) is (2R,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-8-(2-hydroxyethyl)-5,6-dimethoxy-21-phenylspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid.

What is the SMILES notation for (2R,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-8-(2-hydroxyethyl)-5,6-dimethoxy-21-phenylspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid?

The canonical SMILES for (2R,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-8-(2-hydroxyethyl)-5,6-dimethoxy-21-phenylspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid is COc1cc(CCO)c2c(c1OC)O[C@H]1c3c(-c4ccccc4)cc4c(c3OC[C@@H]21)NC[C@@]1(O4)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-8-(2-hydroxyethyl)-5,6-dimethoxy-21-phenylspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid?

The InChIKey is STOQZSKZDBJPFX-OACQHONRSA-N. The full InChI is InChI=1S/C32H33NO12/c1-40-19-10-15(8-9-34)20-17-12-42-27-21(25(17)43-28(20)26(19)41-2)16(14-6-4-3-5-7-14)11-18-22(27)33-13-32(44-18)30(37)24(36)23(35)29(45-32)31(38)39/h3-7,10-11,17,23-25,29-30,33-37H,8-9,12-13H2,1-2H3,(H,38,39)/t17-,23-,24-,25+,29-,30+,32+/m0/s1.

What are the key properties of (2R,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-8-(2-hydroxyethyl)-5,6-dimethoxy-21-phenylspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid?

(2R,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-8-(2-hydroxyethyl)-5,6-dimethoxy-21-phenylspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid has a molecular weight of 623.61 g/mol, XLogP of 1.58, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-8-(2-hydroxyethyl)-5,6-dimethoxy-21-phenylspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid is sourced from PubChem (CID 162840859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).