methyl 3-(3-hydroxy-3a,6-dimethyl-7-oxo-8-pentyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl)propanoate

C24H40O4 — CID 625939

IUPACmethyl 3-(3-hydroxy-3a,6-dimethyl-7-oxo-8-pentyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl)propanoate
SMILESCCCCCC1CC2C(CCC3(C)C(O)CCC23)C(C)(CCC(=O)OC)C1=O
InChIInChI=1S/C24H40O4/c1-5-6-7-8-16-15-17-18-9-10-20(25)23(18,2)13-11-19(17)24(3,22(16)27)14-12-21(26)28-4/h16-20,25H,5-15H2,1-4H3
InChIKeyNQTLCHIWCUILIA-UHFFFAOYSA-N
MW392.58 g/mol
LogP4.92
Rot. Bonds7

About methyl 3-(3-hydroxy-3a,6-dimethyl-7-oxo-8-pentyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl)propanoate

methyl 3-(3-hydroxy-3a,6-dimethyl-7-oxo-8-pentyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl)propanoate (PubChem CID 625939) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-3a,6-dimethyl-7-oxo-8-pentyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-3a,6-dimethyl-7-oxo-8-pentyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl)propanoate
PubChem CID625939
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Namemethyl 3-(3-hydroxy-3a,6-dimethyl-7-oxo-8-pentyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl)propanoate
SMILESCCCCCC1CC2C(CCC3(C)C(O)CCC23)C(C)(CCC(=O)OC)C1=O
InChIInChI=1S/C24H40O4/c1-5-6-7-8-16-15-17-18-9-10-20(25)23(18,2)13-11-19(17)24(3,22(16)27)14-12-21(26)28-4/h16-20,25H,5-15H2,1-4H3
InChIKeyNQTLCHIWCUILIA-UHFFFAOYSA-N
XLogP4.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(3-hydroxy-3a,6-dimethyl-7-oxo-8-pentyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl)propanoate with MolForge

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Related Compounds

(6S)-10,13-dimethyl-6-octyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 23645002
methyl 3-[(3S,3aS,5aS,6R,7S,9aR,9bS)-7-butyl-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-8-oxo-1,2,3,4,5,5a,7,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 22213601
(8R,9S,10R,13S,14S,17S)-6-ethyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 171351009
3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 6390949
(6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6-(methoxymethyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59331906
(3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 100974553
8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-pentyloctanamide
CID 70129083
methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate
CID 150847005
3-[(3S,3aR,5aR,6S,8S,9aR,9bS)-8-bromo-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 93016338
3-[(3S,3aS,5aR,6R,8S,9aS,9bR)-8-bromo-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 125030959
[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 7099830
methyl (4R)-4-[(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 14237015

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-3a,6-dimethyl-7-oxo-8-pentyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl)propanoate?
The IUPAC name of methyl 3-(3-hydroxy-3a,6-dimethyl-7-oxo-8-pentyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl)propanoate (CID 625939) is methyl 3-(3-hydroxy-3a,6-dimethyl-7-oxo-8-pentyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl)propanoate.
What is the SMILES notation for methyl 3-(3-hydroxy-3a,6-dimethyl-7-oxo-8-pentyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl)propanoate?
The canonical SMILES for methyl 3-(3-hydroxy-3a,6-dimethyl-7-oxo-8-pentyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl)propanoate is CCCCCC1CC2C(CCC3(C)C(O)CCC23)C(C)(CCC(=O)OC)C1=O.
What is the InChIKey of methyl 3-(3-hydroxy-3a,6-dimethyl-7-oxo-8-pentyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl)propanoate?
The InChIKey is NQTLCHIWCUILIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-5-6-7-8-16-15-17-18-9-10-20(25)23(18,2)13-11-19(17)24(3,22(16)27)14-12-21(26)28-4/h16-20,25H,5-15H2,1-4H3.
What are the key properties of methyl 3-(3-hydroxy-3a,6-dimethyl-7-oxo-8-pentyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl)propanoate?
methyl 3-(3-hydroxy-3a,6-dimethyl-7-oxo-8-pentyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl)propanoate has a molecular weight of 392.58 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-3a,6-dimethyl-7-oxo-8-pentyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl)propanoate is sourced from PubChem (CID 625939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).