25,27,28-trihydroxy-26-methoxy-17-methylpentacyclo[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-5,11-disulfonic acid

C30H28O10S2 — CID 164842608

IUPAC25,27,28-trihydroxy-26-methoxy-17-methylpentacyclo[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-5,11-disulfonic acid
SMILESCOc1c2cc(C)cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cccc(c1O)C2
InChIInChI=1S/C30H28O10S2/c1-16-6-23-9-18-5-3-4-17(27(18)31)8-19-12-25(41(34,35)36)13-20(28(19)32)10-21-14-26(42(37,38)39)15-22(29(21)33)11-24(7-16)30(23)40-2/h3-7,12-15,31-33H,8-11H2,1-2H3,(H,34,35,36)(H,37,38,39)
InChIKeyLGGGMGNSGOKQRQ-UHFFFAOYSA-N
MW612.68 g/mol
LogP4.29
Rot. Bonds3

About 25,27,28-trihydroxy-26-methoxy-17-methylpentacyclo[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-5,11-disulfonic acid

25,27,28-trihydroxy-26-methoxy-17-methylpentacyclo[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-5,11-disulfonic acid (PubChem CID 164842608) has the molecular formula C30H28O10S2 and a molecular weight of 612.68 g/mol. Its IUPAC name is 25,27,28-trihydroxy-26-methoxy-17-methylpentacyclo[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-5,11-disulfonic acid.

Molecular Properties

Compound Name25,27,28-trihydroxy-26-methoxy-17-methylpentacyclo[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-5,11-disulfonic acid
PubChem CID164842608
Molecular FormulaC30H28O10S2
Molecular Weight612.68 g/mol
Exact Mass612.11
IUPAC Name25,27,28-trihydroxy-26-methoxy-17-methylpentacyclo[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-5,11-disulfonic acid
SMILESCOc1c2cc(C)cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cccc(c1O)C2
InChIInChI=1S/C30H28O10S2/c1-16-6-23-9-18-5-3-4-17(27(18)31)8-19-12-25(41(34,35)36)13-20(28(19)32)10-21-14-26(42(37,38)39)15-22(29(21)33)11-24(7-16)30(23)40-2/h3-7,12-15,31-33H,8-11H2,1-2H3,(H,34,35,36)(H,37,38,39)
InChIKeyLGGGMGNSGOKQRQ-UHFFFAOYSA-N
XLogP4.29
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.68
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 25,27,28-trihydroxy-26-methoxy-17-methylpentacyclo[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-5,11-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

25,26,27,28-tetrahydroxy-17-[(E)-2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-11-methylpentacyclo[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-sulfonic acid
CID 158685288
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
25,26,27,28-tetrahydroxy-11-methyl-23-(4-propylphenyl)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-dodecaene-5,17-disulfonic acid
CID 159216847
26,28-dimethoxy-11,23-bis(trimethylsilyl)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-25,27-diol
CID 102517622
31,32,33,34,35-pentahydroxy-17-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21,23,25(32),27(31),28-pentadecaene-5,11-disulfonic acid;bis(sulfur trioxide)
CID 162163146
25,27-bis(2-ethoxyethoxy)-26,28-dihydroxypentacyclo[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-dodecaene-5,11,17,23-tetrasulfonic acid
CID 11804038
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
5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-5-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)methyl]-26,28-dimethoxypentacyclo[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-dodecaene-25,27-diol
CID 101176004
4-methoxy-3,5-dimethylbenzenesulfonic acid
CID 13356603
5,11,17,23,29,35,41,47-octatert-butyl-53,54,55,56-tetramethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3(56),4,6,9(55),10,12,15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45(49),46-tetracosaene-49,50,51,52-tetrol
CID 10102968
hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3(35),4,6,9(34),10,12,15(33),16,18,21,23,25(32),27,29-pentadecaene-31,32,33,34,35-pentol
CID 139180144
4-[2-methoxy-5-methyl-3-(4-sulfophenyl)phenyl]benzenesulfonic acid
CID 59469307

Frequently Asked Questions

What is the IUPAC name of 25,27,28-trihydroxy-26-methoxy-17-methylpentacyclo[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-5,11-disulfonic acid?
The IUPAC name of 25,27,28-trihydroxy-26-methoxy-17-methylpentacyclo[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-5,11-disulfonic acid (CID 164842608) is 25,27,28-trihydroxy-26-methoxy-17-methylpentacyclo[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-5,11-disulfonic acid.
What is the SMILES notation for 25,27,28-trihydroxy-26-methoxy-17-methylpentacyclo[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-5,11-disulfonic acid?
The canonical SMILES for 25,27,28-trihydroxy-26-methoxy-17-methylpentacyclo[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-5,11-disulfonic acid is COc1c2cc(C)cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cccc(c1O)C2.
What is the InChIKey of 25,27,28-trihydroxy-26-methoxy-17-methylpentacyclo[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-5,11-disulfonic acid?
The InChIKey is LGGGMGNSGOKQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O10S2/c1-16-6-23-9-18-5-3-4-17(27(18)31)8-19-12-25(41(34,35)36)13-20(28(19)32)10-21-14-26(42(37,38)39)15-22(29(21)33)11-24(7-16)30(23)40-2/h3-7,12-15,31-33H,8-11H2,1-2H3,(H,34,35,36)(H,37,38,39).
What are the key properties of 25,27,28-trihydroxy-26-methoxy-17-methylpentacyclo[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-5,11-disulfonic acid?
25,27,28-trihydroxy-26-methoxy-17-methylpentacyclo[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-5,11-disulfonic acid has a molecular weight of 612.68 g/mol, XLogP of 4.29, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 25,27,28-trihydroxy-26-methoxy-17-methylpentacyclo[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-5,11-disulfonic acid is sourced from PubChem (CID 164842608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).