[(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-7-acetyloxy-3-hydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate

C32H46O9 — CID 11421795

IUPAC[(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-7-acetyloxy-3-hydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H]([C@@H](O)C[C@]45C(=O)O[C@]6(C)[C@H]4[C@H](C[C@@H]35)O[C@]63C[C@H](C)C(C)(C)O3)[C@@]2(C)C[C@H]1OC(C)=O
InChIInChI=1S/C32H46O9/c1-15-12-32(41-28(15,4)5)30(7)26-23(39-32)11-20-19-9-8-18-10-22(37-16(2)33)24(38-17(3)34)14-29(18,6)25(19)21(35)13-31(20,26)27(36)40-30/h15,18-26,35H,8-14H2,1-7H3/t15-,18-,19-,20-,21-,22-,23-,24+,25+,26+,29-,30+,31+,32-/m0/s1
InChIKeyJOKWMWHPJSXKDV-JEKBRRFPSA-N
MW574.71 g/mol
LogP3.92
Rot. Bonds2

About [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-7-acetyloxy-3-hydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate

[(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-7-acetyloxy-3-hydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate (PubChem CID 11421795) has the molecular formula C32H46O9 and a molecular weight of 574.71 g/mol. Its IUPAC name is [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-7-acetyloxy-3-hydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-7-acetyloxy-3-hydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate
PubChem CID11421795
Molecular FormulaC32H46O9
Molecular Weight574.71 g/mol
Exact Mass574.31
IUPAC Name[(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-7-acetyloxy-3-hydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H]([C@@H](O)C[C@]45C(=O)O[C@]6(C)[C@H]4[C@H](C[C@@H]35)O[C@]63C[C@H](C)C(C)(C)O3)[C@@]2(C)C[C@H]1OC(C)=O
InChIInChI=1S/C32H46O9/c1-15-12-32(41-28(15,4)5)30(7)26-23(39-32)11-20-19-9-8-18-10-22(37-16(2)33)24(38-17(3)34)14-29(18,6)25(19)21(35)13-31(20,26)27(36)40-30/h15,18-26,35H,8-14H2,1-7H3/t15-,18-,19-,20-,21-,22-,23-,24+,25+,26+,29-,30+,31+,32-/m0/s1
InChIKeyJOKWMWHPJSXKDV-JEKBRRFPSA-N
XLogP3.92
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.71
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-7-acetyloxy-3-hydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-7-acetyloxy-3-hydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate?
The IUPAC name of [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-7-acetyloxy-3-hydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate (CID 11421795) is [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-7-acetyloxy-3-hydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate.
What is the SMILES notation for [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-7-acetyloxy-3-hydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate?
The canonical SMILES for [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-7-acetyloxy-3-hydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate is CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H]([C@@H](O)C[C@]45C(=O)O[C@]6(C)[C@H]4[C@H](C[C@@H]35)O[C@]63C[C@H](C)C(C)(C)O3)[C@@]2(C)C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-7-acetyloxy-3-hydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate?
The InChIKey is JOKWMWHPJSXKDV-JEKBRRFPSA-N. The full InChI is InChI=1S/C32H46O9/c1-15-12-32(41-28(15,4)5)30(7)26-23(39-32)11-20-19-9-8-18-10-22(37-16(2)33)24(38-17(3)34)14-29(18,6)25(19)21(35)13-31(20,26)27(36)40-30/h15,18-26,35H,8-14H2,1-7H3/t15-,18-,19-,20-,21-,22-,23-,24+,25+,26+,29-,30+,31+,32-/m0/s1.
What are the key properties of [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-7-acetyloxy-3-hydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate?
[(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-7-acetyloxy-3-hydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate has a molecular weight of 574.71 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-7-acetyloxy-3-hydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate is sourced from PubChem (CID 11421795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).