methyl (1R,4aS,4bR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate

C21H32O3 — CID 162879111

IUPACmethyl (1R,4aS,4bR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
SMILESC=C[C@@]1(C)CC[C@@H]2[C@H](C1)C(=O)C[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)OC
InChIInChI=1S/C21H32O3/c1-6-19(2)11-8-15-14(13-19)16(22)12-17-20(15,3)9-7-10-21(17,4)18(23)24-5/h6,14-15,17H,1,7-13H2,2-5H3/t14-,15+,17-,19-,20-,21+/m0/s1
InChIKeyBYEVUJCRIPNIBY-DSKDBUPWSA-N
MW332.48 g/mol
LogP4.55
Rot. Bonds2

About methyl (1R,4aS,4bR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate

methyl (1R,4aS,4bR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate (PubChem CID 162879111) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl (1R,4aS,4bR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,4bR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
PubChem CID162879111
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl (1R,4aS,4bR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
SMILESC=C[C@@]1(C)CC[C@@H]2[C@H](C1)C(=O)C[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)OC
InChIInChI=1S/C21H32O3/c1-6-19(2)11-8-15-14(13-19)16(22)12-17-20(15,3)9-7-10-21(17,4)18(23)24-5/h6,14-15,17H,1,7-13H2,2-5H3/t14-,15+,17-,19-,20-,21+/m0/s1
InChIKeyBYEVUJCRIPNIBY-DSKDBUPWSA-N
XLogP4.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,4aS,4bR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 10696101
methyl (4aS,6aR,6bS,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 44356073
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate
CID 10576780
Tagalsin H
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methyl 3-[(1R,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-2-oxo-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]propanoate
CID 21634380
methyl 3-[(1S,2S,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate
CID 21635002
methyl (1S,4aR,4bS,8aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate
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CID 154573737
methyl 2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aR)-2-acetyl-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-1-yl]acetate
CID 21580259
(1R,4aS,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid
CID 44338920
methyl (4aS,6aR,6aR,6bR,8aR,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylate
CID 44355902

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,4bR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,4bR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate (CID 162879111) is methyl (1R,4aS,4bR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,4bR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,4bR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate is C=C[C@@]1(C)CC[C@@H]2[C@H](C1)C(=O)C[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)OC.
What is the InChIKey of methyl (1R,4aS,4bR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate?
The InChIKey is BYEVUJCRIPNIBY-DSKDBUPWSA-N. The full InChI is InChI=1S/C21H32O3/c1-6-19(2)11-8-15-14(13-19)16(22)12-17-20(15,3)9-7-10-21(17,4)18(23)24-5/h6,14-15,17H,1,7-13H2,2-5H3/t14-,15+,17-,19-,20-,21+/m0/s1.
What are the key properties of methyl (1R,4aS,4bR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate?
methyl (1R,4aS,4bR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate has a molecular weight of 332.48 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,4bR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 162879111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).