[(1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate

C24H40O5 — CID 14264159

IUPAC[(1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@](C)(CCO)[C@@H](OC(C)=O)[C@@H]3CC[C@@H]12
InChIInChI=1S/C24H40O5/c1-16(26)28-15-23(4)10-6-11-24(5)19-9-12-22(3,13-14-25)21(29-17(2)27)18(19)7-8-20(23)24/h18-21,25H,6-15H2,1-5H3/t18-,19+,20+,21+,22-,23+,24-/m1/s1
InChIKeyBKQJMYSUUGYYOJ-GJFJGGSXSA-N
MW408.58 g/mol
LogP4.50
Rot. Bonds5

About [(1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate

[(1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate (PubChem CID 14264159) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is [(1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate
PubChem CID14264159
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name[(1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@](C)(CCO)[C@@H](OC(C)=O)[C@@H]3CC[C@@H]12
InChIInChI=1S/C24H40O5/c1-16(26)28-15-23(4)10-6-11-24(5)19-9-12-22(3,13-14-25)21(29-17(2)27)18(19)7-8-20(23)24/h18-21,25H,6-15H2,1-5H3/t18-,19+,20+,21+,22-,23+,24-/m1/s1
InChIKeyBKQJMYSUUGYYOJ-GJFJGGSXSA-N
XLogP4.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate?
The IUPAC name of [(1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate (CID 14264159) is [(1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate.
What is the SMILES notation for [(1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate?
The canonical SMILES for [(1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate is CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@](C)(CCO)[C@@H](OC(C)=O)[C@@H]3CC[C@@H]12.
What is the InChIKey of [(1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate?
The InChIKey is BKQJMYSUUGYYOJ-GJFJGGSXSA-N. The full InChI is InChI=1S/C24H40O5/c1-16(26)28-15-23(4)10-6-11-24(5)19-9-12-22(3,13-14-25)21(29-17(2)27)18(19)7-8-20(23)24/h18-21,25H,6-15H2,1-5H3/t18-,19+,20+,21+,22-,23+,24-/m1/s1.
What are the key properties of [(1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate?
[(1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate has a molecular weight of 408.58 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate is sourced from PubChem (CID 14264159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).