5-[[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-diacetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]-2,2-dimethyl-5-oxopentanoic acid

C41H62O11 — CID 146000953

IUPAC5-[[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-diacetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]-2,2-dimethyl-5-oxopentanoic acid
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CCC(C)(C)C(=O)O)CC[C@@]45C[C@@]35CC[C@@]23CO[C@@]2(C(C)(C)O)CC[C@](C)(O2)[C@@H]13
InChIInChI=1S/C41H62O11/c1-23(42)49-29-30-36(9)17-20-41(52-36,35(7,8)47)48-22-40(30)19-18-39-21-38(39)16-13-27(51-28(44)14-15-33(3,4)32(45)46)34(5,6)25(38)11-12-26(39)37(40,10)31(29)50-24(2)43/h25-27,29-31,47H,11-22H2,1-10H3,(H,45,46)/t25-,26-,27-,29+,30+,31+,36-,37+,38+,39-,40-,41-/m0/s1
InChIKeyPLMAEXUUEAPFKF-LIAVJIRFSA-N
MW730.94 g/mol
LogP6.36
Rot. Bonds8

About 5-[[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-diacetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]-2,2-dimethyl-5-oxopentanoic acid

5-[[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-diacetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]-2,2-dimethyl-5-oxopentanoic acid (PubChem CID 146000953) has the molecular formula C41H62O11 and a molecular weight of 730.94 g/mol. Its IUPAC name is 5-[[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-diacetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]-2,2-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-diacetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]-2,2-dimethyl-5-oxopentanoic acid
PubChem CID146000953
Molecular FormulaC41H62O11
Molecular Weight730.94 g/mol
Exact Mass730.43
IUPAC Name5-[[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-diacetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]-2,2-dimethyl-5-oxopentanoic acid
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CCC(C)(C)C(=O)O)CC[C@@]45C[C@@]35CC[C@@]23CO[C@@]2(C(C)(C)O)CC[C@](C)(O2)[C@@H]13
InChIInChI=1S/C41H62O11/c1-23(42)49-29-30-36(9)17-20-41(52-36,35(7,8)47)48-22-40(30)19-18-39-21-38(39)16-13-27(51-28(44)14-15-33(3,4)32(45)46)34(5,6)25(38)11-12-26(39)37(40,10)31(29)50-24(2)43/h25-27,29-31,47H,11-22H2,1-10H3,(H,45,46)/t25-,26-,27-,29+,30+,31+,36-,37+,38+,39-,40-,41-/m0/s1
InChIKeyPLMAEXUUEAPFKF-LIAVJIRFSA-N
XLogP6.36
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.94
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 5-[[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-diacetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]-2,2-dimethyl-5-oxopentanoic acid with MolForge

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Related Compounds

[4-acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate
CID 162911830
2-[[3,4-dihydroxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]oxane-3,4,5-triol
CID 4577626
4-[[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]-4-oxobutanoic acid
CID 58469783
[(1S,3S,6S,8R,11S,12R,13S,14R,15S,16S,17S)-14,17-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162925516
[(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162975346
(4R)-4-[(3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223482
(4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 25126356
(4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223563
[(1S,3R,6S,12S,16R)-15-(2-iodoethyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 89232810
[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R)-2-hydroxy-3,8,8,17,19,23,23-heptamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-24,25-dioxaheptacyclo[19.3.1.01,18.03,17.04,14.07,12.012,14]pentacosan-22-yl] acetate
CID 102214656
[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-3-carboxylate
CID 123694765
[(1S,3R,8R,12S,15R)-7,7,12,16-tetramethyl-15-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 71056812

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-diacetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]-2,2-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-diacetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]-2,2-dimethyl-5-oxopentanoic acid (CID 146000953) is 5-[[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-diacetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]-2,2-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-diacetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]-2,2-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-diacetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]-2,2-dimethyl-5-oxopentanoic acid is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CCC(C)(C)C(=O)O)CC[C@@]45C[C@@]35CC[C@@]23CO[C@@]2(C(C)(C)O)CC[C@](C)(O2)[C@@H]13.
What is the InChIKey of 5-[[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-diacetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]-2,2-dimethyl-5-oxopentanoic acid?
The InChIKey is PLMAEXUUEAPFKF-LIAVJIRFSA-N. The full InChI is InChI=1S/C41H62O11/c1-23(42)49-29-30-36(9)17-20-41(52-36,35(7,8)47)48-22-40(30)19-18-39-21-38(39)16-13-27(51-28(44)14-15-33(3,4)32(45)46)34(5,6)25(38)11-12-26(39)37(40,10)31(29)50-24(2)43/h25-27,29-31,47H,11-22H2,1-10H3,(H,45,46)/t25-,26-,27-,29+,30+,31+,36-,37+,38+,39-,40-,41-/m0/s1.
What are the key properties of 5-[[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-diacetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]-2,2-dimethyl-5-oxopentanoic acid?
5-[[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-diacetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]-2,2-dimethyl-5-oxopentanoic acid has a molecular weight of 730.94 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-diacetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-11-yl]oxy]-2,2-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 146000953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).