3-[(1S,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanoic acid

C19H32O3 — CID 122398799

IUPAC3-[(1S,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanoic acid
SMILESC[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@](C)(O)[C@H]1CCC(=O)O
InChIInChI=1S/C19H32O3/c1-18-11-4-3-5-13(18)6-7-14-15(18)10-12-19(2,22)16(14)8-9-17(20)21/h13-16,22H,3-12H2,1-2H3,(H,20,21)/t13-,14-,15+,16+,18+,19+/m1/s1
InChIKeySDEUQSOWTDVHAG-WDDLDYLJSA-N
MW308.46 g/mol
LogP4.23
Rot. Bonds3

About 3-[(1S,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanoic acid

3-[(1S,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanoic acid (PubChem CID 122398799) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 3-[(1S,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanoic acid
PubChem CID122398799
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name3-[(1S,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanoic acid
SMILESC[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@](C)(O)[C@H]1CCC(=O)O
InChIInChI=1S/C19H32O3/c1-18-11-4-3-5-13(18)6-7-14-15(18)10-12-19(2,22)16(14)8-9-17(20)21/h13-16,22H,3-12H2,1-2H3,(H,20,21)/t13-,14-,15+,16+,18+,19+/m1/s1
InChIKeySDEUQSOWTDVHAG-WDDLDYLJSA-N
XLogP4.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(1S,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanoic acid with MolForge

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Related Compounds

6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 145266290
3-(12-methyl-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl)propanoic acid
CID 143867871
bis(4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid);ethane
CID 143727484
ethane;4-(15,15,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
CID 145364620
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;methylcyclopropane
CID 145259153
acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene
CID 145266334
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 70568002
4-[(5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 130392407
1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoroethanone
CID 57254919
1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;molecular hydrogen
CID 145168942
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane;2-methylbutane
CID 145259156
(4E)-4-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)butanoic acid;ethane
CID 142425451

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanoic acid?
The IUPAC name of 3-[(1S,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanoic acid (CID 122398799) is 3-[(1S,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanoic acid?
The canonical SMILES for 3-[(1S,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanoic acid is C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@](C)(O)[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(1S,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanoic acid?
The InChIKey is SDEUQSOWTDVHAG-WDDLDYLJSA-N. The full InChI is InChI=1S/C19H32O3/c1-18-11-4-3-5-13(18)6-7-14-15(18)10-12-19(2,22)16(14)8-9-17(20)21/h13-16,22H,3-12H2,1-2H3,(H,20,21)/t13-,14-,15+,16+,18+,19+/m1/s1.
What are the key properties of 3-[(1S,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanoic acid?
3-[(1S,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanoic acid has a molecular weight of 308.46 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanoic acid is sourced from PubChem (CID 122398799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).