[(2R,3S,4S,5R,6R)-6-[[(1R,5S,6S,8R,10R,13R,14S,17R,19R,21R)-17-acetyloxy-8-hydroxy-1,6,14,18,18-pentamethyl-21-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-2-enyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C36H56O10 — CID 10349268

IUPAC[(2R,3S,4S,5R,6R)-6-[[(1R,5S,6S,8R,10R,13R,14S,17R,19R,21R)-17-acetyloxy-8-hydroxy-1,6,14,18,18-pentamethyl-21-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-2-enyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@@]45C[C@H](O)C[C@H](C)[C@@H]4CC=C5[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C36H56O10/c1-18-14-21(39)16-36-13-10-24-34(6)12-11-27(44-20(3)38)33(4,5)26(34)15-28(35(24,7)25(36)9-8-22(18)36)46-32-31(42)30(41)29(40)23(45-32)17-43-19(2)37/h9,18,21-24,26-32,39-42H,8,10-17H2,1-7H3/t18-,21+,22-,23+,24+,26-,27+,28+,29+,30-,31+,32-,34+,35+,36+/m0/s1
InChIKeyLPACKYGZTBCRNX-KCTIEBIESA-N
MW648.83 g/mol
LogP3.66
Rot. Bonds5

About [(2R,3S,4S,5R,6R)-6-[[(1R,5S,6S,8R,10R,13R,14S,17R,19R,21R)-17-acetyloxy-8-hydroxy-1,6,14,18,18-pentamethyl-21-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-2-enyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-6-[[(1R,5S,6S,8R,10R,13R,14S,17R,19R,21R)-17-acetyloxy-8-hydroxy-1,6,14,18,18-pentamethyl-21-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-2-enyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 10349268) has the molecular formula C36H56O10 and a molecular weight of 648.83 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(1R,5S,6S,8R,10R,13R,14S,17R,19R,21R)-17-acetyloxy-8-hydroxy-1,6,14,18,18-pentamethyl-21-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-2-enyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[[(1R,5S,6S,8R,10R,13R,14S,17R,19R,21R)-17-acetyloxy-8-hydroxy-1,6,14,18,18-pentamethyl-21-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-2-enyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID10349268
Molecular FormulaC36H56O10
Molecular Weight648.83 g/mol
Exact Mass648.39
IUPAC Name[(2R,3S,4S,5R,6R)-6-[[(1R,5S,6S,8R,10R,13R,14S,17R,19R,21R)-17-acetyloxy-8-hydroxy-1,6,14,18,18-pentamethyl-21-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-2-enyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@@]45C[C@H](O)C[C@H](C)[C@@H]4CC=C5[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C36H56O10/c1-18-14-21(39)16-36-13-10-24-34(6)12-11-27(44-20(3)38)33(4,5)26(34)15-28(35(24,7)25(36)9-8-22(18)36)46-32-31(42)30(41)29(40)23(45-32)17-43-19(2)37/h9,18,21-24,26-32,39-42H,8,10-17H2,1-7H3/t18-,21+,22-,23+,24+,26-,27+,28+,29+,30-,31+,32-,34+,35+,36+/m0/s1
InChIKeyLPACKYGZTBCRNX-KCTIEBIESA-N
XLogP3.66
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.83
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-6-[[(1R,5S,6S,8R,10R,13R,14S,17R,19R,21R)-17-acetyloxy-8-hydroxy-1,6,14,18,18-pentamethyl-21-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-2-enyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(1R,5S,6S,8R,10R,13R,14S,17R,19R,21R)-17-acetyloxy-8-hydroxy-1,6,14,18,18-pentamethyl-21-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-2-enyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(1R,5S,6S,8R,10R,13R,14S,17R,19R,21R)-17-acetyloxy-8-hydroxy-1,6,14,18,18-pentamethyl-21-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-2-enyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 10349268) is [(2R,3S,4S,5R,6R)-6-[[(1R,5S,6S,8R,10R,13R,14S,17R,19R,21R)-17-acetyloxy-8-hydroxy-1,6,14,18,18-pentamethyl-21-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-2-enyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[(1R,5S,6S,8R,10R,13R,14S,17R,19R,21R)-17-acetyloxy-8-hydroxy-1,6,14,18,18-pentamethyl-21-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-2-enyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[(1R,5S,6S,8R,10R,13R,14S,17R,19R,21R)-17-acetyloxy-8-hydroxy-1,6,14,18,18-pentamethyl-21-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-2-enyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@@]45C[C@H](O)C[C@H](C)[C@@H]4CC=C5[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[(1R,5S,6S,8R,10R,13R,14S,17R,19R,21R)-17-acetyloxy-8-hydroxy-1,6,14,18,18-pentamethyl-21-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-2-enyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is LPACKYGZTBCRNX-KCTIEBIESA-N. The full InChI is InChI=1S/C36H56O10/c1-18-14-21(39)16-36-13-10-24-34(6)12-11-27(44-20(3)38)33(4,5)26(34)15-28(35(24,7)25(36)9-8-22(18)36)46-32-31(42)30(41)29(40)23(45-32)17-43-19(2)37/h9,18,21-24,26-32,39-42H,8,10-17H2,1-7H3/t18-,21+,22-,23+,24+,26-,27+,28+,29+,30-,31+,32-,34+,35+,36+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[[(1R,5S,6S,8R,10R,13R,14S,17R,19R,21R)-17-acetyloxy-8-hydroxy-1,6,14,18,18-pentamethyl-21-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-2-enyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-6-[[(1R,5S,6S,8R,10R,13R,14S,17R,19R,21R)-17-acetyloxy-8-hydroxy-1,6,14,18,18-pentamethyl-21-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-2-enyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 648.83 g/mol, XLogP of 3.66, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[[(1R,5S,6S,8R,10R,13R,14S,17R,19R,21R)-17-acetyloxy-8-hydroxy-1,6,14,18,18-pentamethyl-21-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-2-enyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10349268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).