methyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C28H34O3 — CID 139069514

IUPACmethyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc(C(=O)c4ccccc4)c(C(C)C)cc3CC[C@@H]12
InChIInChI=1S/C28H34O3/c1-18(2)21-16-20-12-13-24-27(3,14-9-15-28(24,4)26(30)31-5)23(20)17-22(21)25(29)19-10-7-6-8-11-19/h6-8,10-11,16-18,24H,9,12-15H2,1-5H3/t24-,27-,28-/m1/s1
InChIKeyPRCDYNICQYSUBI-RYRVMRHHSA-N
MW418.58 g/mol
LogP6.22
Rot. Bonds4

About methyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 139069514) has the molecular formula C28H34O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is methyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID139069514
Molecular FormulaC28H34O3
Molecular Weight418.58 g/mol
Exact Mass418.25
IUPAC Namemethyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc(C(=O)c4ccccc4)c(C(C)C)cc3CC[C@@H]12
InChIInChI=1S/C28H34O3/c1-18(2)21-16-20-12-13-24-27(3,14-9-15-28(24,4)26(30)31-5)23(20)17-22(21)25(29)19-10-7-6-8-11-19/h6-8,10-11,16-18,24H,9,12-15H2,1-5H3/t24-,27-,28-/m1/s1
InChIKeyPRCDYNICQYSUBI-RYRVMRHHSA-N
XLogP6.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 139069514) is methyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(C(=O)c4ccccc4)c(C(C)C)cc3CC[C@@H]12.
What is the InChIKey of methyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is PRCDYNICQYSUBI-RYRVMRHHSA-N. The full InChI is InChI=1S/C28H34O3/c1-18(2)21-16-20-12-13-24-27(3,14-9-15-28(24,4)26(30)31-5)23(20)17-22(21)25(29)19-10-7-6-8-11-19/h6-8,10-11,16-18,24H,9,12-15H2,1-5H3/t24-,27-,28-/m1/s1.
What are the key properties of methyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 418.58 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 139069514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).