[(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,8-dihydroxy-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]-7-yl] acetate

C30H44O8 — CID 11168577

IUPAC[(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,8-dihydroxy-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]-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@]24C(=O)O[C@]5(C)[C@H]2[C@H](C[C@@H]34)O[C@]52C[C@H](C)C(C)(C)O2)C[C@@H]1O
InChIInChI=1S/C30H44O8/c1-14-11-30(38-26(14,3)4)28(6)24-21(36-30)10-18-17-8-7-16-9-19(32)22(35-15(2)31)13-27(16,5)23(17)20(33)12-29(18,24)25(34)37-28/h14,16-24,32-33H,7-13H2,1-6H3/t14-,16-,17-,18-,19-,20-,21-,22+,23+,24+,27-,28+,29+,30-/m0/s1
InChIKeyXXBHLYMBYQEHIT-LQNSTBPZSA-N
MW532.67 g/mol
LogP3.35
Rot. Bonds1

About [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,8-dihydroxy-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]-7-yl] acetate

[(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,8-dihydroxy-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]-7-yl] acetate (PubChem CID 11168577) has the molecular formula C30H44O8 and a molecular weight of 532.67 g/mol. Its IUPAC name is [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,8-dihydroxy-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]-7-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,8-dihydroxy-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]-7-yl] acetate
PubChem CID11168577
Molecular FormulaC30H44O8
Molecular Weight532.67 g/mol
Exact Mass532.30
IUPAC Name[(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,8-dihydroxy-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]-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@]24C(=O)O[C@]5(C)[C@H]2[C@H](C[C@@H]34)O[C@]52C[C@H](C)C(C)(C)O2)C[C@@H]1O
InChIInChI=1S/C30H44O8/c1-14-11-30(38-26(14,3)4)28(6)24-21(36-30)10-18-17-8-7-16-9-19(32)22(35-15(2)31)13-27(16,5)23(17)20(33)12-29(18,24)25(34)37-28/h14,16-24,32-33H,7-13H2,1-6H3/t14-,16-,17-,18-,19-,20-,21-,22+,23+,24+,27-,28+,29+,30-/m0/s1
InChIKeyXXBHLYMBYQEHIT-LQNSTBPZSA-N
XLogP3.35
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,8-dihydroxy-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]-7-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)-3,8-dihydroxy-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]-7-yl] acetate?
The IUPAC name of [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,8-dihydroxy-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]-7-yl] acetate (CID 11168577) is [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,8-dihydroxy-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]-7-yl] acetate.
What is the SMILES notation for [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,8-dihydroxy-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]-7-yl] acetate?
The canonical SMILES for [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,8-dihydroxy-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]-7-yl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@]24C(=O)O[C@]5(C)[C@H]2[C@H](C[C@@H]34)O[C@]52C[C@H](C)C(C)(C)O2)C[C@@H]1O.
What is the InChIKey of [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,8-dihydroxy-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]-7-yl] acetate?
The InChIKey is XXBHLYMBYQEHIT-LQNSTBPZSA-N. The full InChI is InChI=1S/C30H44O8/c1-14-11-30(38-26(14,3)4)28(6)24-21(36-30)10-18-17-8-7-16-9-19(32)22(35-15(2)31)13-27(16,5)23(17)20(33)12-29(18,24)25(34)37-28/h14,16-24,32-33H,7-13H2,1-6H3/t14-,16-,17-,18-,19-,20-,21-,22+,23+,24+,27-,28+,29+,30-/m0/s1.
What are the key properties of [(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,8-dihydroxy-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]-7-yl] acetate?
[(1R,3S,3'S,4S,5S,7R,8S,10S,13S,14S,16S,18S,19R,22R)-3,8-dihydroxy-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]-7-yl] acetate has a molecular weight of 532.67 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 8 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)-3,8-dihydroxy-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]-7-yl] acetate is sourced from PubChem (CID 11168577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).