2-[[2-[[(1S,2S,5R,8R,9S,10S,11R,15S,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-15-propylsulfonyloxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]carbamoyl]benzoic acid

C33H41NO12S — CID 44577811

IUPAC2-[[2-[[(1S,2S,5R,8R,9S,10S,11R,15S,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-15-propylsulfonyloxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]carbamoyl]benzoic acid
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)CNC(=O)c4ccccc4C(=O)O)[C@@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OS(=O)(=O)CCC
InChIInChI=1S/C33H41NO12S/c1-5-14-47(42,43)46-22-12-13-30(3,4)24-26(37)33(41)32-21(31(22,24)16-44-33)11-10-18(17(2)25(32)36)27(32)45-23(35)15-34-28(38)19-8-6-7-9-20(19)29(39)40/h6-9,18,21-22,24,26-27,37,41H,2,5,10-16H2,1,3-4H3,(H,34,38)(H,39,40)/t18-,21+,22+,24-,26+,27-,31-,32+,33-/m1/s1
InChIKeyKJYVSEWVCGBJPF-FNQQBSPWSA-N
MW675.75 g/mol
LogP1.82
Rot. Bonds9

About 2-[[2-[[(1S,2S,5R,8R,9S,10S,11R,15S,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-15-propylsulfonyloxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]carbamoyl]benzoic acid

2-[[2-[[(1S,2S,5R,8R,9S,10S,11R,15S,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-15-propylsulfonyloxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]carbamoyl]benzoic acid (PubChem CID 44577811) has the molecular formula C33H41NO12S and a molecular weight of 675.75 g/mol. Its IUPAC name is 2-[[2-[[(1S,2S,5R,8R,9S,10S,11R,15S,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-15-propylsulfonyloxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[[(1S,2S,5R,8R,9S,10S,11R,15S,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-15-propylsulfonyloxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]carbamoyl]benzoic acid
PubChem CID44577811
Molecular FormulaC33H41NO12S
Molecular Weight675.75 g/mol
Exact Mass675.23
IUPAC Name2-[[2-[[(1S,2S,5R,8R,9S,10S,11R,15S,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-15-propylsulfonyloxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]carbamoyl]benzoic acid
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)CNC(=O)c4ccccc4C(=O)O)[C@@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OS(=O)(=O)CCC
InChIInChI=1S/C33H41NO12S/c1-5-14-47(42,43)46-22-12-13-30(3,4)24-26(37)33(41)32-21(31(22,24)16-44-33)11-10-18(17(2)25(32)36)27(32)45-23(35)15-34-28(38)19-8-6-7-9-20(19)29(39)40/h6-9,18,21-22,24,26-27,37,41H,2,5,10-16H2,1,3-4H3,(H,34,38)(H,39,40)/t18-,21+,22+,24-,26+,27-,31-,32+,33-/m1/s1
InChIKeyKJYVSEWVCGBJPF-FNQQBSPWSA-N
XLogP1.82
TPSA202.83 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.75
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[[2-[[(1S,2S,5R,8R,9S,10S,11R,15S,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-15-propylsulfonyloxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]carbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(1S,2S,5R,8R,9S,10S,11R,15S,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-15-propylsulfonyloxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[2-[[(1S,2S,5R,8R,9S,10S,11R,15S,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-15-propylsulfonyloxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]carbamoyl]benzoic acid (CID 44577811) is 2-[[2-[[(1S,2S,5R,8R,9S,10S,11R,15S,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-15-propylsulfonyloxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-[[(1S,2S,5R,8R,9S,10S,11R,15S,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-15-propylsulfonyloxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-[[(1S,2S,5R,8R,9S,10S,11R,15S,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-15-propylsulfonyloxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]carbamoyl]benzoic acid is C=C1C(=O)[C@]23[C@H](OC(=O)CNC(=O)c4ccccc4C(=O)O)[C@@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OS(=O)(=O)CCC.
What is the InChIKey of 2-[[2-[[(1S,2S,5R,8R,9S,10S,11R,15S,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-15-propylsulfonyloxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]carbamoyl]benzoic acid?
The InChIKey is KJYVSEWVCGBJPF-FNQQBSPWSA-N. The full InChI is InChI=1S/C33H41NO12S/c1-5-14-47(42,43)46-22-12-13-30(3,4)24-26(37)33(41)32-21(31(22,24)16-44-33)11-10-18(17(2)25(32)36)27(32)45-23(35)15-34-28(38)19-8-6-7-9-20(19)29(39)40/h6-9,18,21-22,24,26-27,37,41H,2,5,10-16H2,1,3-4H3,(H,34,38)(H,39,40)/t18-,21+,22+,24-,26+,27-,31-,32+,33-/m1/s1.
What are the key properties of 2-[[2-[[(1S,2S,5R,8R,9S,10S,11R,15S,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-15-propylsulfonyloxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]carbamoyl]benzoic acid?
2-[[2-[[(1S,2S,5R,8R,9S,10S,11R,15S,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-15-propylsulfonyloxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]carbamoyl]benzoic acid has a molecular weight of 675.75 g/mol, XLogP of 1.82, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(1S,2S,5R,8R,9S,10S,11R,15S,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-15-propylsulfonyloxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 44577811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).