25,26,28-trihydroxy-11,23-dimethyl-27-[2-(methylsulfanylamino)-2-oxoethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,17-disulfonic acid

C33H33NO11S3 — CID 126608760

About 25,26,28-trihydroxy-11,23-dimethyl-27-[2-(methylsulfanylamino)-2-oxoethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,17-disulfonic acid

25,26,28-trihydroxy-11,23-dimethyl-27-[2-(methylsulfanylamino)-2-oxoethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,17-disulfonic acid (PubChem CID 126608760) has the molecular formula C33H33NO11S3 and a molecular weight of 715.82 g/mol. Its IUPAC name is 25,26,28-trihydroxy-11,23-dimethyl-27-[2-(methylsulfanylamino)-2-oxoethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,17-disulfonic acid.

Molecular Properties

• Compound Name: 25,26,28-trihydroxy-11,23-dimethyl-27-[2-(methylsulfanylamino)-2-oxoethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,17-disulfonic acid
• PubChem CID: 126608760
• Molecular Formula: C33H33NO11S3
• Molecular Weight: 715.82 g/mol
• Exact Mass: 715.12
• IUPAC Name: 25,26,28-trihydroxy-11,23-dimethyl-27-[2-(methylsulfanylamino)-2-oxoethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,17-disulfonic acid
• SMILES: CSNC(=O)COc1c2cc(C)cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(C)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)C2
• InChI: InChI=1S/C33H33NO11S3/c1-17-4-19-8-21-12-27(47(39,40)41)14-23(31(21)37)10-25-6-18(2)7-26(33(25)45-16-29(35)34-46-3)11-24-15-28(48(42,43)44)13-22(32(24)38)9-20(5-17)30(19)36/h4-7,12-15,36-38H,8-11,16H2,1-3H3,(H,34,35)(H,39,40,41)(H,42,43,44)
• InChIKey: BSCTVLZVFNOEPP-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 207.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.82
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25,26,28-trihydroxy-11,23-dimethyl-27-[2-(methylsulfanylamino)-2-oxoethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,17-disulfonic acid?

The IUPAC name of 25,26,28-trihydroxy-11,23-dimethyl-27-[2-(methylsulfanylamino)-2-oxoethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,17-disulfonic acid (CID 126608760) is 25,26,28-trihydroxy-11,23-dimethyl-27-[2-(methylsulfanylamino)-2-oxoethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,17-disulfonic acid.

What is the SMILES notation for 25,26,28-trihydroxy-11,23-dimethyl-27-[2-(methylsulfanylamino)-2-oxoethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,17-disulfonic acid?

The canonical SMILES for 25,26,28-trihydroxy-11,23-dimethyl-27-[2-(methylsulfanylamino)-2-oxoethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,17-disulfonic acid is CSNC(=O)COc1c2cc(C)cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(C)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)C2.

What is the InChIKey of 25,26,28-trihydroxy-11,23-dimethyl-27-[2-(methylsulfanylamino)-2-oxoethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,17-disulfonic acid?

The InChIKey is BSCTVLZVFNOEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO11S3/c1-17-4-19-8-21-12-27(47(39,40)41)14-23(31(21)37)10-25-6-18(2)7-26(33(25)45-16-29(35)34-46-3)11-24-15-28(48(42,43)44)13-22(32(24)38)9-20(5-17)30(19)36/h4-7,12-15,36-38H,8-11,16H2,1-3H3,(H,34,35)(H,39,40,41)(H,42,43,44).

What are the key properties of 25,26,28-trihydroxy-11,23-dimethyl-27-[2-(methylsulfanylamino)-2-oxoethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,17-disulfonic acid?

25,26,28-trihydroxy-11,23-dimethyl-27-[2-(methylsulfanylamino)-2-oxoethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,17-disulfonic acid has a molecular weight of 715.82 g/mol, XLogP of 4.36, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 25,26,28-trihydroxy-11,23-dimethyl-27-[2-(methylsulfanylamino)-2-oxoethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,17-disulfonic acid is sourced from PubChem (CID 126608760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).