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

C23H38O4 — CID 613004

IUPACmethyl 3-[7-(1-hydroxybutyl)-3a,6-dimethyl-3-oxo-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESCCCC(O)C1CCC2C3CCC(=O)C3(C)CCC2C1(C)CCC(=O)OC
InChIInChI=1S/C23H38O4/c1-5-6-19(24)18-8-7-15-16-9-10-20(25)23(16,3)13-11-17(15)22(18,2)14-12-21(26)27-4/h15-19,24H,5-14H2,1-4H3
InChIKeyPWIJWFCVPPUWSD-UHFFFAOYSA-N
MW378.55 g/mol
LogP4.53
Rot. Bonds6

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

methyl 3-[7-(1-hydroxybutyl)-3a,6-dimethyl-3-oxo-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate (PubChem CID 613004) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is methyl 3-[7-(1-hydroxybutyl)-3a,6-dimethyl-3-oxo-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[7-(1-hydroxybutyl)-3a,6-dimethyl-3-oxo-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
PubChem CID613004
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Namemethyl 3-[7-(1-hydroxybutyl)-3a,6-dimethyl-3-oxo-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESCCCC(O)C1CCC2C3CCC(=O)C3(C)CCC2C1(C)CCC(=O)OC
InChIInChI=1S/C23H38O4/c1-5-6-19(24)18-8-7-15-16-9-10-20(25)23(16,3)13-11-17(15)22(18,2)14-12-21(26)27-4/h15-19,24H,5-14H2,1-4H3
InChIKeyPWIJWFCVPPUWSD-UHFFFAOYSA-N
XLogP4.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] decanoate
CID 99569189
[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 68614878
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) decanoate
CID 5133534
(3aS,5aS,6S,7R,9aR,9bS)-6,7-diethyl-3a,6-dimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one;bis(carbon dioxide)
CID 160980485
methyl 2-[(3aS,5aR,7S,9aR,9bS)-3a,7-dimethyl-3-oxo-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate
CID 10565599
[(6S,10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-6-yl] hexanoate
CID 10092407
[(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-6-yl] butanoate
CID 10499552
methyl 3-[(3R,3aR,5aS,6R,7R,9aS,9bS)-7-(bromomethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate
CID 10529322
[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 54295614
[(3R,5S,8S,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 124923351
(3R,10S,13S)-3-hydroxy-10,13-dimethyl-3-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10404549
methyl (4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 7056814

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-(1-hydroxybutyl)-3a,6-dimethyl-3-oxo-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The IUPAC name of methyl 3-[7-(1-hydroxybutyl)-3a,6-dimethyl-3-oxo-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate (CID 613004) is methyl 3-[7-(1-hydroxybutyl)-3a,6-dimethyl-3-oxo-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate.
What is the SMILES notation for methyl 3-[7-(1-hydroxybutyl)-3a,6-dimethyl-3-oxo-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The canonical SMILES for methyl 3-[7-(1-hydroxybutyl)-3a,6-dimethyl-3-oxo-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate is CCCC(O)C1CCC2C3CCC(=O)C3(C)CCC2C1(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[7-(1-hydroxybutyl)-3a,6-dimethyl-3-oxo-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The InChIKey is PWIJWFCVPPUWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-5-6-19(24)18-8-7-15-16-9-10-20(25)23(16,3)13-11-17(15)22(18,2)14-12-21(26)27-4/h15-19,24H,5-14H2,1-4H3.
What are the key properties of methyl 3-[7-(1-hydroxybutyl)-3a,6-dimethyl-3-oxo-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
methyl 3-[7-(1-hydroxybutyl)-3a,6-dimethyl-3-oxo-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate has a molecular weight of 378.55 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-(1-hydroxybutyl)-3a,6-dimethyl-3-oxo-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate is sourced from PubChem (CID 613004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).