(1S,2R,4aR,4bS,8aS,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2-(3-methylbutanoyloxy)-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid

C25H38O5 — CID 162946219

IUPAC(1S,2R,4aR,4bS,8aS,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2-(3-methylbutanoyloxy)-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid
SMILESC=CC1=C(C)[C@H]2C[C@@H](O)[C@@H]3[C@](C)(CC[C@@H](OC(=O)CC(C)C)[C@@]3(C)C(=O)O)[C@H]2CC1
InChIInChI=1S/C25H38O5/c1-7-16-8-9-18-17(15(16)4)13-19(26)22-24(18,5)11-10-20(25(22,6)23(28)29)30-21(27)12-14(2)3/h7,14,17-20,22,26H,1,8-13H2,2-6H3,(H,28,29)/t17-,18+,19-,20-,22-,24-,25-/m1/s1
InChIKeyWPAPOTTYBLXJHT-PMLKOSANSA-N
MW418.57 g/mol
LogP4.74
Rot. Bonds5

About (1S,2R,4aR,4bS,8aS,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2-(3-methylbutanoyloxy)-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid

(1S,2R,4aR,4bS,8aS,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2-(3-methylbutanoyloxy)-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid (PubChem CID 162946219) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is (1S,2R,4aR,4bS,8aS,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2-(3-methylbutanoyloxy)-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4aR,4bS,8aS,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2-(3-methylbutanoyloxy)-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid
PubChem CID162946219
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name(1S,2R,4aR,4bS,8aS,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2-(3-methylbutanoyloxy)-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid
SMILESC=CC1=C(C)[C@H]2C[C@@H](O)[C@@H]3[C@](C)(CC[C@@H](OC(=O)CC(C)C)[C@@]3(C)C(=O)O)[C@H]2CC1
InChIInChI=1S/C25H38O5/c1-7-16-8-9-18-17(15(16)4)13-19(26)22-24(18,5)11-10-20(25(22,6)23(28)29)30-21(27)12-14(2)3/h7,14,17-20,22,26H,1,8-13H2,2-6H3,(H,28,29)/t17-,18+,19-,20-,22-,24-,25-/m1/s1
InChIKeyWPAPOTTYBLXJHT-PMLKOSANSA-N
XLogP4.74
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R,4aR,4bS,8aS,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2-(3-methylbutanoyloxy)-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid with MolForge

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Related Compounds

(4aS,4bR,8R,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-ol
CID 10913743
[(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate
CID 11405267
[(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate
CID 10971135
(4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) 3-methylbutanoate
CID 163092048
[(1R,2S,4R,6R,7R,8R)-6-hydroxy-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] 3-methylbutanoate
CID 162896404
spiro[bicyclo[2.2.1]hept-2-ene-5,2'-cyclohexane]-1'-yl 3-methylbutanoate
CID 91748585
[(1S,5R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate
CID 23305113
(1S,4S,5S,6S,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 163018778
[(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(1R,2S,4S,5R)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate
CID 162882974
(1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one
CID 10380343
6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162963413
(1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162963415

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aR,4bS,8aS,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2-(3-methylbutanoyloxy)-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1S,2R,4aR,4bS,8aS,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2-(3-methylbutanoyloxy)-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid (CID 162946219) is (1S,2R,4aR,4bS,8aS,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2-(3-methylbutanoyloxy)-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S,2R,4aR,4bS,8aS,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2-(3-methylbutanoyloxy)-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1S,2R,4aR,4bS,8aS,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2-(3-methylbutanoyloxy)-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid is C=CC1=C(C)[C@H]2C[C@@H](O)[C@@H]3[C@](C)(CC[C@@H](OC(=O)CC(C)C)[C@@]3(C)C(=O)O)[C@H]2CC1.
What is the InChIKey of (1S,2R,4aR,4bS,8aS,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2-(3-methylbutanoyloxy)-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
The InChIKey is WPAPOTTYBLXJHT-PMLKOSANSA-N. The full InChI is InChI=1S/C25H38O5/c1-7-16-8-9-18-17(15(16)4)13-19(26)22-24(18,5)11-10-20(25(22,6)23(28)29)30-21(27)12-14(2)3/h7,14,17-20,22,26H,1,8-13H2,2-6H3,(H,28,29)/t17-,18+,19-,20-,22-,24-,25-/m1/s1.
What are the key properties of (1S,2R,4aR,4bS,8aS,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2-(3-methylbutanoyloxy)-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
(1S,2R,4aR,4bS,8aS,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2-(3-methylbutanoyloxy)-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid has a molecular weight of 418.57 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aR,4bS,8aS,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2-(3-methylbutanoyloxy)-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 162946219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).