methyl (1R,4aR,4bR,6S,10aS)-6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

C23H34O4 — CID 162957919

IUPACmethyl (1R,4aR,4bR,6S,10aS)-6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)C(C(C)C)=CC3=CC[C@@H]21
InChIInChI=1S/C23H34O4/c1-14(2)17-12-16-8-9-20-22(4,18(16)13-19(17)27-15(3)24)10-7-11-23(20,5)21(25)26-6/h8,12,14,18-20H,7,9-11,13H2,1-6H3/t18-,19-,20-,22+,23+/m0/s1
InChIKeyKTQALDLKCGBREQ-GHIJRLNRSA-N
MW374.52 g/mol
LogP4.84
Rot. Bonds3

About methyl (1R,4aR,4bR,6S,10aS)-6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

methyl (1R,4aR,4bR,6S,10aS)-6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate (PubChem CID 162957919) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is methyl (1R,4aR,4bR,6S,10aS)-6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,4bR,6S,10aS)-6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
PubChem CID162957919
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Namemethyl (1R,4aR,4bR,6S,10aS)-6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)C(C(C)C)=CC3=CC[C@@H]21
InChIInChI=1S/C23H34O4/c1-14(2)17-12-16-8-9-20-22(4,18(16)13-19(17)27-15(3)24)10-7-11-23(20,5)21(25)26-6/h8,12,14,18-20H,7,9-11,13H2,1-6H3/t18-,19-,20-,22+,23+/m0/s1
InChIKeyKTQALDLKCGBREQ-GHIJRLNRSA-N
XLogP4.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,4aR,4bR,6S,10aS)-6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

methyl (1S,4aS,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 26079670
methyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 139096061
pyrimidin-2-yl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 23883952
methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 18649185
(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 118395392
methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 578287
tris(2-methylpropyl)stannyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 16683742
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 25099
methyl (1R,4aR,4bS,7R,10aR)-7-ethyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 21140313
[2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 70890963
(1R,4aR,4bS,10aS)-N-[2-[[(1R,4aR,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 124766993
sodium (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 23678979

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,4bR,6S,10aS)-6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aR,4bR,6S,10aS)-6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate (CID 162957919) is methyl (1R,4aR,4bR,6S,10aS)-6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR,4bR,6S,10aS)-6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR,4bR,6S,10aS)-6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)C(C(C)C)=CC3=CC[C@@H]21.
What is the InChIKey of methyl (1R,4aR,4bR,6S,10aS)-6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The InChIKey is KTQALDLKCGBREQ-GHIJRLNRSA-N. The full InChI is InChI=1S/C23H34O4/c1-14(2)17-12-16-8-9-20-22(4,18(16)13-19(17)27-15(3)24)10-7-11-23(20,5)21(25)26-6/h8,12,14,18-20H,7,9-11,13H2,1-6H3/t18-,19-,20-,22+,23+/m0/s1.
What are the key properties of methyl (1R,4aR,4bR,6S,10aS)-6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
methyl (1R,4aR,4bR,6S,10aS)-6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate has a molecular weight of 374.52 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,4bR,6S,10aS)-6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 162957919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).