[(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate

C37H58O11 — CID 10484676

IUPAC[(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate
SMILESCC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CCC4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C37H58O11/c1-18-15-21(28(32(5,6)43)46-19(2)38)48-37(44)27(18)33(7)13-14-36-17-35(36)12-11-24(47-29-26(41)25(40)20(39)16-45-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h10,18,20-22,24-30,39-44H,9,11-17H2,1-8H3/t18-,20-,21-,22?,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37-/m1/s1
InChIKeyFTUCJLKRCLNNPB-SNCBAVIESA-N
MW678.86 g/mol
LogP2.57
Rot. Bonds5

About [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate

[(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate (PubChem CID 10484676) has the molecular formula C37H58O11 and a molecular weight of 678.86 g/mol. Its IUPAC name is [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate
PubChem CID10484676
Molecular FormulaC37H58O11
Molecular Weight678.86 g/mol
Exact Mass678.40
IUPAC Name[(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate
SMILESCC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CCC4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C37H58O11/c1-18-15-21(28(32(5,6)43)46-19(2)38)48-37(44)27(18)33(7)13-14-36-17-35(36)12-11-24(47-29-26(41)25(40)20(39)16-45-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h10,18,20-22,24-30,39-44H,9,11-17H2,1-8H3/t18-,20-,21-,22?,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37-/m1/s1
InChIKeyFTUCJLKRCLNNPB-SNCBAVIESA-N
XLogP2.57
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 52.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate with MolForge

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Related Compounds

[(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-methoxy-2-methylpropyl] acetate
CID 10818433
(2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol
CID 171336765
[(1S)-2-hydroxy-2-methyl-1-[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-10,11,18-trihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]propyl] acetate
CID 100936498
(2S,3R,4S,5R)-2-[[(1S,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol
CID 100936506
(2S,3R,4S,5S)-2-[[(1S,2R,3R,7S,9S,12R,14R,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol
CID 163186526
(2S,3R,4S,5R)-2-[[(1R,2S,3R,7R,9S,12R,14R,17S,18S,19R,21S,22R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol
CID 162976749
[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,11R,12S,18S,21R)-10-hydroxy-4,6,12,17,17-pentamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
CID 10033473
2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-22-yl]propan-2-yl acetate
CID 6324872
2-[(1S,2R,3R,7S,9S,12R,14R,17R,18R,21R,22S)-2-hydroxy-3,8,8,17-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-22-yl]propan-2-yl acetate
CID 162921317
[(1S)-2-hydroxy-1-[(4S,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate
CID 59361365
[(1R,3S,6S,8S,12R,13R,15S,16R,17R)-15-[(2S,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate
CID 162908291
(2S,3R,4S,5S)-2-[(1S,1'R,4S,4'R,5S,5'R,6'R,10'S,12'R,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol
CID 122361522

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate?
The IUPAC name of [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate (CID 10484676) is [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate.
What is the SMILES notation for [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate?
The canonical SMILES for [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate is CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CCC4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.
What is the InChIKey of [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate?
The InChIKey is FTUCJLKRCLNNPB-SNCBAVIESA-N. The full InChI is InChI=1S/C37H58O11/c1-18-15-21(28(32(5,6)43)46-19(2)38)48-37(44)27(18)33(7)13-14-36-17-35(36)12-11-24(47-29-26(41)25(40)20(39)16-45-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h10,18,20-22,24-30,39-44H,9,11-17H2,1-8H3/t18-,20-,21-,22?,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37-/m1/s1.
What are the key properties of [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate?
[(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate has a molecular weight of 678.86 g/mol, XLogP of 2.57, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate is sourced from PubChem (CID 10484676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).