(1R,4aS,4bR,6S,7S,10aR)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

C22H32O4 — CID 38362070

IUPAC(1R,4aS,4bR,6S,7S,10aR)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESC=C[C@]1(C)CC2=CC[C@@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C22H32O4/c1-6-20(3)13-15-8-9-17-21(4,10-7-11-22(17,5)19(24)25)16(15)12-18(20)26-14(2)23/h6,8,16-18H,1,7,9-13H2,2-5H3,(H,24,25)/t16-,17-,18+,20-,21+,22-/m1/s1
InChIKeyTUKYTUMQZQFKNX-AMOFBSHKSA-N
MW360.49 g/mol
LogP4.75
Rot. Bonds3

About (1R,4aS,4bR,6S,7S,10aR)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

(1R,4aS,4bR,6S,7S,10aR)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 38362070) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (1R,4aS,4bR,6S,7S,10aR)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,4bR,6S,7S,10aR)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID38362070
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(1R,4aS,4bR,6S,7S,10aR)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESC=C[C@]1(C)CC2=CC[C@@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C22H32O4/c1-6-20(3)13-15-8-9-17-21(4,10-7-11-22(17,5)19(24)25)16(15)12-18(20)26-14(2)23/h6,8,16-18H,1,7,9-13H2,2-5H3,(H,24,25)/t16-,17-,18+,20-,21+,22-/m1/s1
InChIKeyTUKYTUMQZQFKNX-AMOFBSHKSA-N
XLogP4.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4aS,4bR,6S,7S,10aR)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid with MolForge

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Related Compounds

(1R,4aS,4bR,6R,7S,10aR)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 38362066
(1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 22092
7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 577913
1,4a,7-trimethyl-7-[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 163065879
(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a-(hydroxymethyl)-1,7-dimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 162979013
(1S,4aS,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 6553337
(1R,4aR,4bS,7R,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 94855962
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
[(1R,4aS,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 100956191
(1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 162666274
2,6-dimethyl-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-9,15-diene-6-carboxylic acid
CID 162852259
(1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 162978269

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bR,6S,7S,10aR)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,4bR,6S,7S,10aR)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (CID 38362070) is (1R,4aS,4bR,6S,7S,10aR)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,4bR,6S,7S,10aR)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,4bR,6S,7S,10aR)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is C=C[C@]1(C)CC2=CC[C@@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2C[C@@H]1OC(C)=O.
What is the InChIKey of (1R,4aS,4bR,6S,7S,10aR)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is TUKYTUMQZQFKNX-AMOFBSHKSA-N. The full InChI is InChI=1S/C22H32O4/c1-6-20(3)13-15-8-9-17-21(4,10-7-11-22(17,5)19(24)25)16(15)12-18(20)26-14(2)23/h6,8,16-18H,1,7,9-13H2,2-5H3,(H,24,25)/t16-,17-,18+,20-,21+,22-/m1/s1.
What are the key properties of (1R,4aS,4bR,6S,7S,10aR)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,4bR,6S,7S,10aR)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 360.49 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,4bR,6S,7S,10aR)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 38362070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).