methyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate

C31H26O12 — CID 139590962

IUPACmethyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate
SMILESCOC(=O)[C@]1([C@@H]2CCC(=O)O2)CC(=O)c2c(cc3c(c2O)[C@@H]2C=C[C@@]4(C3)[C@@H](O)c3cc(C)cc(O)c3C(=O)[C@@]4(O)C2=O)O1
InChIInChI=1S/C31H26O12/c1-12-7-15-22(16(32)8-12)27(38)31(40)26(37)14-5-6-29(31,25(15)36)10-13-9-18-23(24(35)21(13)14)17(33)11-30(43-18,28(39)41-2)19-3-4-20(34)42-19/h5-9,14,19,25,32,35-36,40H,3-4,10-11H2,1-2H3/t14-,19-,25-,29+,30+,31-/m0/s1
InChIKeyYGYBUOGEBPBGTN-AGCBZKJYSA-N
MW590.54 g/mol
LogP1.41
Rot. Bonds2

About methyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate

methyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate (PubChem CID 139590962) has the molecular formula C31H26O12 and a molecular weight of 590.54 g/mol. Its IUPAC name is methyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate
PubChem CID139590962
Molecular FormulaC31H26O12
Molecular Weight590.54 g/mol
Exact Mass590.14
IUPAC Namemethyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate
SMILESCOC(=O)[C@]1([C@@H]2CCC(=O)O2)CC(=O)c2c(cc3c(c2O)[C@@H]2C=C[C@@]4(C3)[C@@H](O)c3cc(C)cc(O)c3C(=O)[C@@]4(O)C2=O)O1
InChIInChI=1S/C31H26O12/c1-12-7-15-22(16(32)8-12)27(38)31(40)26(37)14-5-6-29(31,25(15)36)10-13-9-18-23(24(35)21(13)14)17(33)11-30(43-18,28(39)41-2)19-3-4-20(34)42-19/h5-9,14,19,25,32,35-36,40H,3-4,10-11H2,1-2H3/t14-,19-,25-,29+,30+,31-/m0/s1
InChIKeyYGYBUOGEBPBGTN-AGCBZKJYSA-N
XLogP1.41
TPSA193.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.54
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate?
The IUPAC name of methyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate (CID 139590962) is methyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate.
What is the SMILES notation for methyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate?
The canonical SMILES for methyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate is COC(=O)[C@]1([C@@H]2CCC(=O)O2)CC(=O)c2c(cc3c(c2O)[C@@H]2C=C[C@@]4(C3)[C@@H](O)c3cc(C)cc(O)c3C(=O)[C@@]4(O)C2=O)O1.
What is the InChIKey of methyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate?
The InChIKey is YGYBUOGEBPBGTN-AGCBZKJYSA-N. The full InChI is InChI=1S/C31H26O12/c1-12-7-15-22(16(32)8-12)27(38)31(40)26(37)14-5-6-29(31,25(15)36)10-13-9-18-23(24(35)21(13)14)17(33)11-30(43-18,28(39)41-2)19-3-4-20(34)42-19/h5-9,14,19,25,32,35-36,40H,3-4,10-11H2,1-2H3/t14-,19-,25-,29+,30+,31-/m0/s1.
What are the key properties of methyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate?
methyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate has a molecular weight of 590.54 g/mol, XLogP of 1.41, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,7R,13S,15S,23S)-11,15,18,23-tetrahydroxy-20-methyl-9,14,16-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate is sourced from PubChem (CID 139590962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).