2-[[26,27,28-trihydroxy-11,23-bis(2-phenylethyl)-5,17-disulfo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid

C46H42O12S2 — CID 161369798

About 2-[[26,27,28-trihydroxy-11,23-bis(2-phenylethyl)-5,17-disulfo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid

2-[[26,27,28-trihydroxy-11,23-bis(2-phenylethyl)-5,17-disulfo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid (PubChem CID 161369798) has the molecular formula C46H42O12S2 and a molecular weight of 850.96 g/mol. Its IUPAC name is 2-[[26,27,28-trihydroxy-11,23-bis(2-phenylethyl)-5,17-disulfo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[26,27,28-trihydroxy-11,23-bis(2-phenylethyl)-5,17-disulfo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid
• PubChem CID: 161369798
• Molecular Formula: C46H42O12S2
• Molecular Weight: 850.96 g/mol
• Exact Mass: 850.21
• IUPAC Name: 2-[[26,27,28-trihydroxy-11,23-bis(2-phenylethyl)-5,17-disulfo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid
• SMILES: O=C(O)COc1c2cc(CCc3ccccc3)cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(CCc3ccccc3)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)C2
• InChI: InChI=1S/C46H42O12S2/c47-42(48)27-58-46-38-17-31(14-12-29-9-5-2-6-10-29)18-39(46)22-37-26-41(60(55,56)57)24-35(45(37)51)20-33-16-30(13-11-28-7-3-1-4-8-28)15-32(43(33)49)19-34-23-40(59(52,53)54)25-36(21-38)44(34)50/h1-10,15-18,23-26,49-51H,11-14,19-22,27H2,(H,47,48)(H,52,53,54)(H,55,56,57)
• InChIKey: YLZHCZZYZGPADN-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 215.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.96
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[26,27,28-trihydroxy-11,23-bis(2-phenylethyl)-5,17-disulfo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid?

The IUPAC name of 2-[[26,27,28-trihydroxy-11,23-bis(2-phenylethyl)-5,17-disulfo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid (CID 161369798) is 2-[[26,27,28-trihydroxy-11,23-bis(2-phenylethyl)-5,17-disulfo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid.

What is the SMILES notation for 2-[[26,27,28-trihydroxy-11,23-bis(2-phenylethyl)-5,17-disulfo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid?

The canonical SMILES for 2-[[26,27,28-trihydroxy-11,23-bis(2-phenylethyl)-5,17-disulfo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid is O=C(O)COc1c2cc(CCc3ccccc3)cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(CCc3ccccc3)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)C2.

What is the InChIKey of 2-[[26,27,28-trihydroxy-11,23-bis(2-phenylethyl)-5,17-disulfo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid?

The InChIKey is YLZHCZZYZGPADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42O12S2/c47-42(48)27-58-46-38-17-31(14-12-29-9-5-2-6-10-29)18-39(46)22-37-26-41(60(55,56)57)24-35(45(37)51)20-33-16-30(13-11-28-7-3-1-4-8-28)15-32(43(33)49)19-34-23-40(59(52,53)54)25-36(21-38)44(34)50/h1-10,15-18,23-26,49-51H,11-14,19-22,27H2,(H,47,48)(H,52,53,54)(H,55,56,57).

What are the key properties of 2-[[26,27,28-trihydroxy-11,23-bis(2-phenylethyl)-5,17-disulfo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid?

2-[[26,27,28-trihydroxy-11,23-bis(2-phenylethyl)-5,17-disulfo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid has a molecular weight of 850.96 g/mol, XLogP of 7.01, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[26,27,28-trihydroxy-11,23-bis(2-phenylethyl)-5,17-disulfo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid is sourced from PubChem (CID 161369798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).