1,2,4b-trimethyl-3-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylic acid

C18H28O3 — CID 130339222

IUPAC1,2,4b-trimethyl-3-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylic acid
SMILESCC1C2CCC3CCCCC3(C)C2CC(=O)C1(C)C(=O)O
InChIInChI=1S/C18H28O3/c1-11-13-8-7-12-6-4-5-9-17(12,2)14(13)10-15(19)18(11,3)16(20)21/h11-14H,4-10H2,1-3H3,(H,20,21)
InChIKeyAMKUKDPBSOGODS-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.91
Rot. Bonds1

About 1,2,4b-trimethyl-3-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylic acid

1,2,4b-trimethyl-3-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylic acid (PubChem CID 130339222) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1,2,4b-trimethyl-3-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylic acid.

Molecular Properties

Compound Name1,2,4b-trimethyl-3-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylic acid
PubChem CID130339222
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name1,2,4b-trimethyl-3-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylic acid
SMILESCC1C2CCC3CCCCC3(C)C2CC(=O)C1(C)C(=O)O
InChIInChI=1S/C18H28O3/c1-11-13-8-7-12-6-4-5-9-17(12,2)14(13)10-15(19)18(11,3)16(20)21/h11-14H,4-10H2,1-3H3,(H,20,21)
InChIKeyAMKUKDPBSOGODS-UHFFFAOYSA-N
XLogP3.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

acetic acid;(8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 175760468
(5S,8R,9S,10S,13S,14S)-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 118905124
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(5R,8R,9S,10S,13S,14S)-15-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 154182860
1-(10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate
CID 629024
4-[(16S)-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]butanoic acid
CID 145266375
(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
(5S,8R,9R,10S,13S,14R,17R)-10,13-dimethyl-16-propan-2-ylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124897288
(8R,9S,10S,13S,14S,17R)-17-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 10626746
methyl (4S)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99573346
(5R,8S,9R,10R,13R,14R,15R)-15-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125027872
(4aS,4bR,6aR,10aS,10bR,12aS)-2-hydroxy-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]isoquinoline-1,3-dione
CID 134917921

Frequently Asked Questions

What is the IUPAC name of 1,2,4b-trimethyl-3-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylic acid?
The IUPAC name of 1,2,4b-trimethyl-3-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylic acid (CID 130339222) is 1,2,4b-trimethyl-3-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylic acid.
What is the SMILES notation for 1,2,4b-trimethyl-3-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylic acid?
The canonical SMILES for 1,2,4b-trimethyl-3-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylic acid is CC1C2CCC3CCCCC3(C)C2CC(=O)C1(C)C(=O)O.
What is the InChIKey of 1,2,4b-trimethyl-3-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylic acid?
The InChIKey is AMKUKDPBSOGODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-11-13-8-7-12-6-4-5-9-17(12,2)14(13)10-15(19)18(11,3)16(20)21/h11-14H,4-10H2,1-3H3,(H,20,21).
What are the key properties of 1,2,4b-trimethyl-3-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylic acid?
1,2,4b-trimethyl-3-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylic acid has a molecular weight of 292.42 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4b-trimethyl-3-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylic acid is sourced from PubChem (CID 130339222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).