[(1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate

C28H42O5 — CID 73347276

IUPAC[(1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3OC(=O)C[C@@H](C)[C@@H]3[C@@]12C
InChIInChI=1S/C28H42O5/c1-15-11-22(31)33-17-12-25(5)19-8-7-18-24(3,4)20(30)9-10-27(18)14-28(19,27)13-21(32-16(2)29)26(25,6)23(15)17/h15,17-21,23,30H,7-14H2,1-6H3/t15-,17+,18+,19+,20+,21-,23+,25+,26-,27-,28+/m1/s1
InChIKeyRPOZCCBNIDBVCM-JTODIARKSA-N
MW458.64 g/mol
LogP4.89
Rot. Bonds1

About [(1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate

[(1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate (PubChem CID 73347276) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is [(1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate
PubChem CID73347276
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Name[(1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3OC(=O)C[C@@H](C)[C@@H]3[C@@]12C
InChIInChI=1S/C28H42O5/c1-15-11-22(31)33-17-12-25(5)19-8-7-18-24(3,4)20(30)9-10-27(18)14-28(19,27)13-21(32-16(2)29)26(25,6)23(15)17/h15,17-21,23,30H,7-14H2,1-6H3/t15-,17+,18+,19+,20+,21-,23+,25+,26-,27-,28+/m1/s1
InChIKeyRPOZCCBNIDBVCM-JTODIARKSA-N
XLogP4.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate?
The IUPAC name of [(1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate (CID 73347276) is [(1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate.
What is the SMILES notation for [(1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate?
The canonical SMILES for [(1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate is CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3OC(=O)C[C@@H](C)[C@@H]3[C@@]12C.
What is the InChIKey of [(1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate?
The InChIKey is RPOZCCBNIDBVCM-JTODIARKSA-N. The full InChI is InChI=1S/C28H42O5/c1-15-11-22(31)33-17-12-25(5)19-8-7-18-24(3,4)20(30)9-10-27(18)14-28(19,27)13-21(32-16(2)29)26(25,6)23(15)17/h15,17-21,23,30H,7-14H2,1-6H3/t15-,17+,18+,19+,20+,21-,23+,25+,26-,27-,28+/m1/s1.
What are the key properties of [(1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate?
[(1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate has a molecular weight of 458.64 g/mol, XLogP of 4.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-18-hydroxy-4,6,12,17,17-pentamethyl-8-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate is sourced from PubChem (CID 73347276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).