[(1R,4aS,9R,10aR)-9-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate

C24H34O4 — CID 15139541

IUPAC[(1R,4aS,9R,10aR)-9-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3[C@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C24H34O4/c1-15(2)18-8-9-20-19(12-18)21(28-17(4)26)13-22-23(5,14-27-16(3)25)10-7-11-24(20,22)6/h8-9,12,15,21-22H,7,10-11,13-14H2,1-6H3/t21-,22+,23+,24-/m1/s1
InChIKeyJFLHYEYFMFJUNB-NAVOZUGXSA-N
MW386.53 g/mol
LogP5.45
Rot. Bonds4

About [(1R,4aS,9R,10aR)-9-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate

[(1R,4aS,9R,10aR)-9-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate (PubChem CID 15139541) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is [(1R,4aS,9R,10aR)-9-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4aS,9R,10aR)-9-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate
PubChem CID15139541
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name[(1R,4aS,9R,10aR)-9-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3[C@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C24H34O4/c1-15(2)18-8-9-20-19(12-18)21(28-17(4)26)13-22-23(5,14-27-16(3)25)10-7-11-24(20,22)6/h8-9,12,15,21-22H,7,10-11,13-14H2,1-6H3/t21-,22+,23+,24-/m1/s1
InChIKeyJFLHYEYFMFJUNB-NAVOZUGXSA-N
XLogP5.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,4aS,9R,10aR)-9-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,9R,10aR)-9-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate?
The IUPAC name of [(1R,4aS,9R,10aR)-9-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate (CID 15139541) is [(1R,4aS,9R,10aR)-9-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate.
What is the SMILES notation for [(1R,4aS,9R,10aR)-9-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate?
The canonical SMILES for [(1R,4aS,9R,10aR)-9-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate is CC(=O)OC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3[C@H](OC(C)=O)C[C@@H]12.
What is the InChIKey of [(1R,4aS,9R,10aR)-9-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate?
The InChIKey is JFLHYEYFMFJUNB-NAVOZUGXSA-N. The full InChI is InChI=1S/C24H34O4/c1-15(2)18-8-9-20-19(12-18)21(28-17(4)26)13-22-23(5,14-27-16(3)25)10-7-11-24(20,22)6/h8-9,12,15,21-22H,7,10-11,13-14H2,1-6H3/t21-,22+,23+,24-/m1/s1.
What are the key properties of [(1R,4aS,9R,10aR)-9-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate?
[(1R,4aS,9R,10aR)-9-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate has a molecular weight of 386.53 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,9R,10aR)-9-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate is sourced from PubChem (CID 15139541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).