2-[(1R,13S,14S,23S,25S)-9,20-dihydroxy-23-methyl-15,22-dioxo-12,24-dioxahexacyclo[11.9.3.01,14.02,11.05,10.016,21]pentacosa-2(11),3,5(10),6,8,16(21),17,19-octaen-25-yl]acetic acid

C26H20O8 — CID 177473162

IUPAC2-[(1R,13S,14S,23S,25S)-9,20-dihydroxy-23-methyl-15,22-dioxo-12,24-dioxahexacyclo[11.9.3.01,14.02,11.05,10.016,21]pentacosa-2(11),3,5(10),6,8,16(21),17,19-octaen-25-yl]acetic acid
SMILESC[C@@H]1O[C@@H](CC(=O)O)[C@H]2Oc3c(ccc4cccc(O)c34)[C@@]13C(=O)c1c(O)cccc1C(=O)[C@H]23
InChIInChI=1S/C26H20O8/c1-11-26-14-9-8-12-4-2-6-15(27)19(12)23(14)34-24(17(33-11)10-18(29)30)21(26)22(31)13-5-3-7-16(28)20(13)25(26)32/h2-9,11,17,21,24,27-28H,10H2,1H3,(H,29,30)/t11-,17-,21+,24+,26-/m0/s1
InChIKeyXUMOMPKFESASJD-YPARPMQYSA-N
MW460.44 g/mol
LogP3.21
Rot. Bonds2

About 2-[(1R,13S,14S,23S,25S)-9,20-dihydroxy-23-methyl-15,22-dioxo-12,24-dioxahexacyclo[11.9.3.01,14.02,11.05,10.016,21]pentacosa-2(11),3,5(10),6,8,16(21),17,19-octaen-25-yl]acetic acid

2-[(1R,13S,14S,23S,25S)-9,20-dihydroxy-23-methyl-15,22-dioxo-12,24-dioxahexacyclo[11.9.3.01,14.02,11.05,10.016,21]pentacosa-2(11),3,5(10),6,8,16(21),17,19-octaen-25-yl]acetic acid (PubChem CID 177473162) has the molecular formula C26H20O8 and a molecular weight of 460.44 g/mol. Its IUPAC name is 2-[(1R,13S,14S,23S,25S)-9,20-dihydroxy-23-methyl-15,22-dioxo-12,24-dioxahexacyclo[11.9.3.01,14.02,11.05,10.016,21]pentacosa-2(11),3,5(10),6,8,16(21),17,19-octaen-25-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,13S,14S,23S,25S)-9,20-dihydroxy-23-methyl-15,22-dioxo-12,24-dioxahexacyclo[11.9.3.01,14.02,11.05,10.016,21]pentacosa-2(11),3,5(10),6,8,16(21),17,19-octaen-25-yl]acetic acid
PubChem CID177473162
Molecular FormulaC26H20O8
Molecular Weight460.44 g/mol
Exact Mass460.12
IUPAC Name2-[(1R,13S,14S,23S,25S)-9,20-dihydroxy-23-methyl-15,22-dioxo-12,24-dioxahexacyclo[11.9.3.01,14.02,11.05,10.016,21]pentacosa-2(11),3,5(10),6,8,16(21),17,19-octaen-25-yl]acetic acid
SMILESC[C@@H]1O[C@@H](CC(=O)O)[C@H]2Oc3c(ccc4cccc(O)c34)[C@@]13C(=O)c1c(O)cccc1C(=O)[C@H]23
InChIInChI=1S/C26H20O8/c1-11-26-14-9-8-12-4-2-6-15(27)19(12)23(14)34-24(17(33-11)10-18(29)30)21(26)22(31)13-5-3-7-16(28)20(13)25(26)32/h2-9,11,17,21,24,27-28H,10H2,1H3,(H,29,30)/t11-,17-,21+,24+,26-/m0/s1
InChIKeyXUMOMPKFESASJD-YPARPMQYSA-N
XLogP3.21
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze 2-[(1R,13S,14S,23S,25S)-9,20-dihydroxy-23-methyl-15,22-dioxo-12,24-dioxahexacyclo[11.9.3.01,14.02,11.05,10.016,21]pentacosa-2(11),3,5(10),6,8,16(21),17,19-octaen-25-yl]acetic acid with MolForge

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Related Compounds

2-[(1S,3R,4aR,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
CID 12804717
2-[(1S,3R,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
CID 162918404
2-[(1S,3R,4aS,10aR)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
CID 3055649
2-[(1R,10R,11S,13R)-7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 98052014
2-[(1S,10S,11S,13S)-7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 124853646
2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 95790060
2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 102220230
2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid
CID 163056299
2-[(1R,3R)-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 163056300
2-[(10R,11R,13S)-7-hydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 162864519
2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid
CID 135891060
2-[3-[4a-[[3-(carboxymethyl)-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 163138139

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,13S,14S,23S,25S)-9,20-dihydroxy-23-methyl-15,22-dioxo-12,24-dioxahexacyclo[11.9.3.01,14.02,11.05,10.016,21]pentacosa-2(11),3,5(10),6,8,16(21),17,19-octaen-25-yl]acetic acid?
The IUPAC name of 2-[(1R,13S,14S,23S,25S)-9,20-dihydroxy-23-methyl-15,22-dioxo-12,24-dioxahexacyclo[11.9.3.01,14.02,11.05,10.016,21]pentacosa-2(11),3,5(10),6,8,16(21),17,19-octaen-25-yl]acetic acid (CID 177473162) is 2-[(1R,13S,14S,23S,25S)-9,20-dihydroxy-23-methyl-15,22-dioxo-12,24-dioxahexacyclo[11.9.3.01,14.02,11.05,10.016,21]pentacosa-2(11),3,5(10),6,8,16(21),17,19-octaen-25-yl]acetic acid.
What is the SMILES notation for 2-[(1R,13S,14S,23S,25S)-9,20-dihydroxy-23-methyl-15,22-dioxo-12,24-dioxahexacyclo[11.9.3.01,14.02,11.05,10.016,21]pentacosa-2(11),3,5(10),6,8,16(21),17,19-octaen-25-yl]acetic acid?
The canonical SMILES for 2-[(1R,13S,14S,23S,25S)-9,20-dihydroxy-23-methyl-15,22-dioxo-12,24-dioxahexacyclo[11.9.3.01,14.02,11.05,10.016,21]pentacosa-2(11),3,5(10),6,8,16(21),17,19-octaen-25-yl]acetic acid is C[C@@H]1O[C@@H](CC(=O)O)[C@H]2Oc3c(ccc4cccc(O)c34)[C@@]13C(=O)c1c(O)cccc1C(=O)[C@H]23.
What is the InChIKey of 2-[(1R,13S,14S,23S,25S)-9,20-dihydroxy-23-methyl-15,22-dioxo-12,24-dioxahexacyclo[11.9.3.01,14.02,11.05,10.016,21]pentacosa-2(11),3,5(10),6,8,16(21),17,19-octaen-25-yl]acetic acid?
The InChIKey is XUMOMPKFESASJD-YPARPMQYSA-N. The full InChI is InChI=1S/C26H20O8/c1-11-26-14-9-8-12-4-2-6-15(27)19(12)23(14)34-24(17(33-11)10-18(29)30)21(26)22(31)13-5-3-7-16(28)20(13)25(26)32/h2-9,11,17,21,24,27-28H,10H2,1H3,(H,29,30)/t11-,17-,21+,24+,26-/m0/s1.
What are the key properties of 2-[(1R,13S,14S,23S,25S)-9,20-dihydroxy-23-methyl-15,22-dioxo-12,24-dioxahexacyclo[11.9.3.01,14.02,11.05,10.016,21]pentacosa-2(11),3,5(10),6,8,16(21),17,19-octaen-25-yl]acetic acid?
2-[(1R,13S,14S,23S,25S)-9,20-dihydroxy-23-methyl-15,22-dioxo-12,24-dioxahexacyclo[11.9.3.01,14.02,11.05,10.016,21]pentacosa-2(11),3,5(10),6,8,16(21),17,19-octaen-25-yl]acetic acid has a molecular weight of 460.44 g/mol, XLogP of 3.21, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,13S,14S,23S,25S)-9,20-dihydroxy-23-methyl-15,22-dioxo-12,24-dioxahexacyclo[11.9.3.01,14.02,11.05,10.016,21]pentacosa-2(11),3,5(10),6,8,16(21),17,19-octaen-25-yl]acetic acid is sourced from PubChem (CID 177473162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).