(1S,3S,7S,10R,11S,14S,23S,24R,26R,31R,32S,33S,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-diene-29-carboxylic acid

C41H61NO9 — CID 162987601

About (1S,3S,7S,10R,11S,14S,23S,24R,26R,31R,32S,33S,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-diene-29-carboxylic acid

(1S,3S,7S,10R,11S,14S,23S,24R,26R,31R,32S,33S,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-diene-29-carboxylic acid (PubChem CID 162987601) has the molecular formula C41H61NO9 and a molecular weight of 711.94 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,14S,23S,24R,26R,31R,32S,33S,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-diene-29-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3S,7S,10R,11S,14S,23S,24R,26R,31R,32S,33S,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-diene-29-carboxylic acid
• PubChem CID: 162987601
• Molecular Formula: C41H61NO9
• Molecular Weight: 711.94 g/mol
• Exact Mass: 711.43
• IUPAC Name: (1S,3S,7S,10R,11S,14S,23S,24R,26R,31R,32S,33S,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-diene-29-carboxylic acid
• SMILES: C=C1CCCC2=NC[C@@H](C)[C@H](C)C[C@@]23CCC(C(=O)O)=C[C@H]3[C@@H]2O[C@@]3(C[C@@H]4CCC[C@]5(CC[C@@]6(O[C@@H](CC[C@]6(C)O)C1)O5)O4)C[C@H](C)[C@@H](O)[C@@H]2O3
• InChI: InChI=1S/C41H61NO9/c1-24-8-6-10-32-38(20-25(2)27(4)23-42-32)15-11-28(36(44)45)19-31(38)34-35-33(43)26(3)21-40(49-34,50-35)22-30-9-7-13-39(47-30)16-17-41(51-39)37(5,46)14-12-29(18-24)48-41/h19,25-27,29-31,33-35,43,46H,1,6-18,20-23H2,2-5H3,(H,44,45)/t25-,26+,27-,29+,30+,31+,33-,34+,35+,37+,38-,39+,40+,41-/m1/s1
• InChIKey: ZYFHPTPXLHNGQK-WYKIFDEESA-N
• XLogP: 6.61
• TPSA: 136.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.94
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,11S,14S,23S,24R,26R,31R,32S,33S,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-diene-29-carboxylic acid?

The IUPAC name of (1S,3S,7S,10R,11S,14S,23S,24R,26R,31R,32S,33S,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-diene-29-carboxylic acid (CID 162987601) is (1S,3S,7S,10R,11S,14S,23S,24R,26R,31R,32S,33S,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-diene-29-carboxylic acid.

What is the SMILES notation for (1S,3S,7S,10R,11S,14S,23S,24R,26R,31R,32S,33S,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-diene-29-carboxylic acid?

The canonical SMILES for (1S,3S,7S,10R,11S,14S,23S,24R,26R,31R,32S,33S,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-diene-29-carboxylic acid is C=C1CCCC2=NC[C@@H](C)[C@H](C)C[C@@]23CCC(C(=O)O)=C[C@H]3[C@@H]2O[C@@]3(C[C@@H]4CCC[C@]5(CC[C@@]6(O[C@@H](CC[C@]6(C)O)C1)O5)O4)C[C@H](C)[C@@H](O)[C@@H]2O3.

What is the InChIKey of (1S,3S,7S,10R,11S,14S,23S,24R,26R,31R,32S,33S,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-diene-29-carboxylic acid?

The InChIKey is ZYFHPTPXLHNGQK-WYKIFDEESA-N. The full InChI is InChI=1S/C41H61NO9/c1-24-8-6-10-32-38(20-25(2)27(4)23-42-32)15-11-28(36(44)45)19-31(38)34-35-33(43)26(3)21-40(49-34,50-35)22-30-9-7-13-39(47-30)16-17-41(51-39)37(5,46)14-12-29(18-24)48-41/h19,25-27,29-31,33-35,43,46H,1,6-18,20-23H2,2-5H3,(H,44,45)/t25-,26+,27-,29+,30+,31+,33-,34+,35+,37+,38-,39+,40+,41-/m1/s1.

What are the key properties of (1S,3S,7S,10R,11S,14S,23S,24R,26R,31R,32S,33S,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-diene-29-carboxylic acid?

(1S,3S,7S,10R,11S,14S,23S,24R,26R,31R,32S,33S,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-diene-29-carboxylic acid has a molecular weight of 711.94 g/mol, XLogP of 6.61, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,7S,10R,11S,14S,23S,24R,26R,31R,32S,33S,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-diene-29-carboxylic acid is sourced from PubChem (CID 162987601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).