(1R,2R,4aS,4bR,6S,7S,10aS)-2-acetyloxy-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

C22H32O5 — CID 118716355

IUPAC(1R,2R,4aS,4bR,6S,7S,10aS)-2-acetyloxy-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESC=C[C@@]1(C)C=C2CC[C@H]3[C@@](C)(CC[C@@H](OC(C)=O)[C@]3(C)C(=O)O)[C@@H]2C[C@@H]1O
InChIInChI=1S/C22H32O5/c1-6-20(3)12-14-7-8-16-21(4,15(14)11-17(20)24)10-9-18(27-13(2)23)22(16,5)19(25)26/h6,12,15-18,24H,1,7-11H2,2-5H3,(H,25,26)/t15-,16+,17+,18-,20+,21+,22-/m1/s1
InChIKeyKCEXVNMMUVSVAQ-KJHUPWGBSA-N
MW376.49 g/mol
LogP3.72
Rot. Bonds3

About (1R,2R,4aS,4bR,6S,7S,10aS)-2-acetyloxy-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

(1R,2R,4aS,4bR,6S,7S,10aS)-2-acetyloxy-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 118716355) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (1R,2R,4aS,4bR,6S,7S,10aS)-2-acetyloxy-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4aS,4bR,6S,7S,10aS)-2-acetyloxy-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID118716355
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(1R,2R,4aS,4bR,6S,7S,10aS)-2-acetyloxy-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESC=C[C@@]1(C)C=C2CC[C@H]3[C@@](C)(CC[C@@H](OC(C)=O)[C@]3(C)C(=O)O)[C@@H]2C[C@@H]1O
InChIInChI=1S/C22H32O5/c1-6-20(3)12-14-7-8-16-21(4,15(14)11-17(20)24)10-9-18(27-13(2)23)22(16,5)19(25)26/h6,12,15-18,24H,1,7-11H2,2-5H3,(H,25,26)/t15-,16+,17+,18-,20+,21+,22-/m1/s1
InChIKeyKCEXVNMMUVSVAQ-KJHUPWGBSA-N
XLogP3.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,4aS,4bR,6S,7S,10aS)-2-acetyloxy-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,4bR,6S,7S,10aS)-2-acetyloxy-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,2R,4aS,4bR,6S,7S,10aS)-2-acetyloxy-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (CID 118716355) is (1R,2R,4aS,4bR,6S,7S,10aS)-2-acetyloxy-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4aS,4bR,6S,7S,10aS)-2-acetyloxy-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,2R,4aS,4bR,6S,7S,10aS)-2-acetyloxy-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is C=C[C@@]1(C)C=C2CC[C@H]3[C@@](C)(CC[C@@H](OC(C)=O)[C@]3(C)C(=O)O)[C@@H]2C[C@@H]1O.
What is the InChIKey of (1R,2R,4aS,4bR,6S,7S,10aS)-2-acetyloxy-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is KCEXVNMMUVSVAQ-KJHUPWGBSA-N. The full InChI is InChI=1S/C22H32O5/c1-6-20(3)12-14-7-8-16-21(4,15(14)11-17(20)24)10-9-18(27-13(2)23)22(16,5)19(25)26/h6,12,15-18,24H,1,7-11H2,2-5H3,(H,25,26)/t15-,16+,17+,18-,20+,21+,22-/m1/s1.
What are the key properties of (1R,2R,4aS,4bR,6S,7S,10aS)-2-acetyloxy-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
(1R,2R,4aS,4bR,6S,7S,10aS)-2-acetyloxy-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 376.49 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,4bR,6S,7S,10aS)-2-acetyloxy-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 118716355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).