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

C31H24O11 — CID 71720663

IUPACmethyl (1R,7R,13S)-11,16,18-trihydroxy-20-methyl-9,14,23-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-7-carboxylate
SMILESCOC(=O)[C@]1([C@@H]2CCC(=O)O2)CC(=O)c2c(cc3c(c2O)[C@@H]2C=C[C@@]4(C3)C(=O)c3cc(C)cc(O)c3C(O)=C4C2=O)O1
InChIInChI=1S/C31H24O11/c1-12-7-15-22(16(32)8-12)27(37)24-25(35)14-5-6-30(24,28(15)38)10-13-9-18-23(26(36)21(13)14)17(33)11-31(42-18,29(39)40-2)19-3-4-20(34)41-19/h5-9,14,19,32,36-37H,3-4,10-11H2,1-2H3/t14-,19-,30-,31+/m0/s1
InChIKeyJUSHCXMJWBJGNO-CLEZSSNSSA-N
MW572.52 g/mol
LogP2.92
Rot. Bonds2

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

methyl (1R,7R,13S)-11,16,18-trihydroxy-20-methyl-9,14,23-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-7-carboxylate (PubChem CID 71720663) has the molecular formula C31H24O11 and a molecular weight of 572.52 g/mol. Its IUPAC name is methyl (1R,7R,13S)-11,16,18-trihydroxy-20-methyl-9,14,23-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,7R,13S)-11,16,18-trihydroxy-20-methyl-9,14,23-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-7-carboxylate
PubChem CID71720663
Molecular FormulaC31H24O11
Molecular Weight572.52 g/mol
Exact Mass572.13
IUPAC Namemethyl (1R,7R,13S)-11,16,18-trihydroxy-20-methyl-9,14,23-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-7-carboxylate
SMILESCOC(=O)[C@]1([C@@H]2CCC(=O)O2)CC(=O)c2c(cc3c(c2O)[C@@H]2C=C[C@@]4(C3)C(=O)c3cc(C)cc(O)c3C(O)=C4C2=O)O1
InChIInChI=1S/C31H24O11/c1-12-7-15-22(16(32)8-12)27(37)24-25(35)14-5-6-30(24,28(15)38)10-13-9-18-23(26(36)21(13)14)17(33)11-31(42-18,29(39)40-2)19-3-4-20(34)41-19/h5-9,14,19,32,36-37H,3-4,10-11H2,1-2H3/t14-,19-,30-,31+/m0/s1
InChIKeyJUSHCXMJWBJGNO-CLEZSSNSSA-N
XLogP2.92
TPSA173.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.52
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,7R,13S)-11,16,18-trihydroxy-20-methyl-9,14,23-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-7-carboxylate?
The IUPAC name of methyl (1R,7R,13S)-11,16,18-trihydroxy-20-methyl-9,14,23-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-7-carboxylate (CID 71720663) is methyl (1R,7R,13S)-11,16,18-trihydroxy-20-methyl-9,14,23-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-7-carboxylate.
What is the SMILES notation for methyl (1R,7R,13S)-11,16,18-trihydroxy-20-methyl-9,14,23-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-7-carboxylate?
The canonical SMILES for methyl (1R,7R,13S)-11,16,18-trihydroxy-20-methyl-9,14,23-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-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(=O)c3cc(C)cc(O)c3C(O)=C4C2=O)O1.
What is the InChIKey of methyl (1R,7R,13S)-11,16,18-trihydroxy-20-methyl-9,14,23-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-7-carboxylate?
The InChIKey is JUSHCXMJWBJGNO-CLEZSSNSSA-N. The full InChI is InChI=1S/C31H24O11/c1-12-7-15-22(16(32)8-12)27(37)24-25(35)14-5-6-30(24,28(15)38)10-13-9-18-23(26(36)21(13)14)17(33)11-31(42-18,29(39)40-2)19-3-4-20(34)41-19/h5-9,14,19,32,36-37H,3-4,10-11H2,1-2H3/t14-,19-,30-,31+/m0/s1.
What are the key properties of methyl (1R,7R,13S)-11,16,18-trihydroxy-20-methyl-9,14,23-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-7-carboxylate?
methyl (1R,7R,13S)-11,16,18-trihydroxy-20-methyl-9,14,23-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-7-carboxylate has a molecular weight of 572.52 g/mol, XLogP of 2.92, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,7R,13S)-11,16,18-trihydroxy-20-methyl-9,14,23-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-7-carboxylate is sourced from PubChem (CID 71720663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).