(1S,2S,4R,5R,6R,9R,10R,12R,16S,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one

C32H48O9 — CID 162934114

IUPAC(1S,2S,4R,5R,6R,9R,10R,12R,16S,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one
SMILESC[C@@H]1CC(=O)[C@H](O)[C@@]2(O)C[C@@]3(C)C4=CC[C@@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@H]6O)CC[C@@]56C[C@@]46[C@@H](O)C[C@]3(C)[C@@H]12
InChIInChI=1S/C32H48O9/c1-15-10-16(33)25(38)32(39)13-29(5)19-7-6-18-27(2,3)21(41-26-23(37)22(36)17(34)12-40-26)8-9-30(18)14-31(19,30)20(35)11-28(29,4)24(15)32/h7,15,17-18,20-26,34-39H,6,8-14H2,1-5H3/t15-,17-,18-,20+,21+,22-,23-,24-,25+,26+,28-,29+,30-,31+,32-/m1/s1
InChIKeyXAOFACFLIBLCBM-ITMQRMNWSA-N
MW576.73 g/mol
LogP1.45
Rot. Bonds2

About (1S,2S,4R,5R,6R,9R,10R,12R,16S,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one

(1S,2S,4R,5R,6R,9R,10R,12R,16S,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one (PubChem CID 162934114) has the molecular formula C32H48O9 and a molecular weight of 576.73 g/mol. Its IUPAC name is (1S,2S,4R,5R,6R,9R,10R,12R,16S,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one.

Molecular Properties

Compound Name(1S,2S,4R,5R,6R,9R,10R,12R,16S,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one
PubChem CID162934114
Molecular FormulaC32H48O9
Molecular Weight576.73 g/mol
Exact Mass576.33
IUPAC Name(1S,2S,4R,5R,6R,9R,10R,12R,16S,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one
SMILESC[C@@H]1CC(=O)[C@H](O)[C@@]2(O)C[C@@]3(C)C4=CC[C@@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@H]6O)CC[C@@]56C[C@@]46[C@@H](O)C[C@]3(C)[C@@H]12
InChIInChI=1S/C32H48O9/c1-15-10-16(33)25(38)32(39)13-29(5)19-7-6-18-27(2,3)21(41-26-23(37)22(36)17(34)12-40-26)8-9-30(18)14-31(19,30)20(35)11-28(29,4)24(15)32/h7,15,17-18,20-26,34-39H,6,8-14H2,1-5H3/t15-,17-,18-,20+,21+,22-,23-,24-,25+,26+,28-,29+,30-,31+,32-/m1/s1
InChIKeyXAOFACFLIBLCBM-ITMQRMNWSA-N
XLogP1.45
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.73
LogP ≤ 51.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,5R,6R,9R,10R,12R,16S,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one with MolForge

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Related Compounds

(1S,2S,4R,5R,6R,9R,10R,12R,16R,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one
CID 10008346
(1S,3R,8R,12R,15R,16R)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one
CID 102150416
(1S,3R,6S,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13,18-dihydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one
CID 10484169
(1S,3R,6S,8R,12R,13R,15R,16R,18S)-15-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13,18-dihydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one
CID 10032201
3-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid
CID 171119604
(2S,3R,4S,5R)-2-[[(1S,2S,4S,12R,16S,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-5(10),6,8,13-tetraen-18-yl]oxy]oxane-3,4,5-triol
CID 162914479
(2S,3R,4S,5R)-2-[(1S,1'R,2S,4S,4'R,5R,5'S,6'R,10'R,12'R,16'R,18'R,21'R)-2-hydroxy-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 124918578
(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
(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)-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
[(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
[(1'S,3'R,4'R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[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]-3'-yl] acetate
CID 88902475

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R,6R,9R,10R,12R,16S,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one?
The IUPAC name of (1S,2S,4R,5R,6R,9R,10R,12R,16S,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one (CID 162934114) is (1S,2S,4R,5R,6R,9R,10R,12R,16S,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one.
What is the SMILES notation for (1S,2S,4R,5R,6R,9R,10R,12R,16S,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one?
The canonical SMILES for (1S,2S,4R,5R,6R,9R,10R,12R,16S,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one is C[C@@H]1CC(=O)[C@H](O)[C@@]2(O)C[C@@]3(C)C4=CC[C@@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@H]6O)CC[C@@]56C[C@@]46[C@@H](O)C[C@]3(C)[C@@H]12.
What is the InChIKey of (1S,2S,4R,5R,6R,9R,10R,12R,16S,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one?
The InChIKey is XAOFACFLIBLCBM-ITMQRMNWSA-N. The full InChI is InChI=1S/C32H48O9/c1-15-10-16(33)25(38)32(39)13-29(5)19-7-6-18-27(2,3)21(41-26-23(37)22(36)17(34)12-40-26)8-9-30(18)14-31(19,30)20(35)11-28(29,4)24(15)32/h7,15,17-18,20-26,34-39H,6,8-14H2,1-5H3/t15-,17-,18-,20+,21+,22-,23-,24-,25+,26+,28-,29+,30-,31+,32-/m1/s1.
What are the key properties of (1S,2S,4R,5R,6R,9R,10R,12R,16S,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one?
(1S,2S,4R,5R,6R,9R,10R,12R,16S,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one has a molecular weight of 576.73 g/mol, XLogP of 1.45, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R,6R,9R,10R,12R,16S,18S,21R)-2,9,10-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one is sourced from PubChem (CID 162934114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).