(5S,10S,13R,14S)-10-(methoxymethoxymethyl)-13-methyl-4,5,6,11,12,14-hexahydro-3H-cyclopenta[a]phenanthrene-7,15-dione

C21H26O4 — CID 162410328

IUPAC(5S,10S,13R,14S)-10-(methoxymethoxymethyl)-13-methyl-4,5,6,11,12,14-hexahydro-3H-cyclopenta[a]phenanthrene-7,15-dione
SMILESCOCOC[C@]12C=CCC[C@H]1CC(=O)C1=C2CC[C@]2(C)C=CC(=O)[C@H]12
InChIInChI=1S/C21H26O4/c1-20-9-6-15-18(19(20)16(22)7-10-20)17(23)11-14-5-3-4-8-21(14,15)12-25-13-24-2/h4,7-8,10,14,19H,3,5-6,9,11-13H2,1-2H3/t14-,19+,20+,21+/m0/s1
InChIKeyNCRAZSYGGMJBOS-RKTMXUFFSA-N
MW342.44 g/mol
LogP3.38
Rot. Bonds4

About (5S,10S,13R,14S)-10-(methoxymethoxymethyl)-13-methyl-4,5,6,11,12,14-hexahydro-3H-cyclopenta[a]phenanthrene-7,15-dione

(5S,10S,13R,14S)-10-(methoxymethoxymethyl)-13-methyl-4,5,6,11,12,14-hexahydro-3H-cyclopenta[a]phenanthrene-7,15-dione (PubChem CID 162410328) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (5S,10S,13R,14S)-10-(methoxymethoxymethyl)-13-methyl-4,5,6,11,12,14-hexahydro-3H-cyclopenta[a]phenanthrene-7,15-dione.

Molecular Properties

Compound Name(5S,10S,13R,14S)-10-(methoxymethoxymethyl)-13-methyl-4,5,6,11,12,14-hexahydro-3H-cyclopenta[a]phenanthrene-7,15-dione
PubChem CID162410328
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(5S,10S,13R,14S)-10-(methoxymethoxymethyl)-13-methyl-4,5,6,11,12,14-hexahydro-3H-cyclopenta[a]phenanthrene-7,15-dione
SMILESCOCOC[C@]12C=CCC[C@H]1CC(=O)C1=C2CC[C@]2(C)C=CC(=O)[C@H]12
InChIInChI=1S/C21H26O4/c1-20-9-6-15-18(19(20)16(22)7-10-20)17(23)11-14-5-3-4-8-21(14,15)12-25-13-24-2/h4,7-8,10,14,19H,3,5-6,9,11-13H2,1-2H3/t14-,19+,20+,21+/m0/s1
InChIKeyNCRAZSYGGMJBOS-RKTMXUFFSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S,10S,13R,14S)-10-(methoxymethoxymethyl)-13-methyl-4,5,6,11,12,14-hexahydro-3H-cyclopenta[a]phenanthrene-7,15-dione 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

(1R,4aS,4bS,8aR,10aS)-1-(dimethoxymethyl)-3,10-dimethyl-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione
CID 138606706
(3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one
CID 11324982
2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 91539860
1-[(13'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
CID 121383461
1-[(13'S)-16'-ethenyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
CID 121383481
(4R,5S,6S)-4-(dimethoxymethyl)-6-[(1S,6R)-6-ethenyl-2-oxocyclohex-3-en-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 138606626
(1R,4bS,10aS)-1-(dimethoxymethyl)-3,10-dimethyl-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione
CID 138606756
(8R,9S,10S,13S,14S)-10-(methoxymethoxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141398824
1-(13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone
CID 145095736
(3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10038451
(4aR,8aR)-3-(2,2-dimethoxyethyl)-4a,8,8-trimethyl-7,8a-dihydro-1H-naphthalen-2-one
CID 10062111
(1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one
CID 10870817

Frequently Asked Questions

What is the IUPAC name of (5S,10S,13R,14S)-10-(methoxymethoxymethyl)-13-methyl-4,5,6,11,12,14-hexahydro-3H-cyclopenta[a]phenanthrene-7,15-dione?
The IUPAC name of (5S,10S,13R,14S)-10-(methoxymethoxymethyl)-13-methyl-4,5,6,11,12,14-hexahydro-3H-cyclopenta[a]phenanthrene-7,15-dione (CID 162410328) is (5S,10S,13R,14S)-10-(methoxymethoxymethyl)-13-methyl-4,5,6,11,12,14-hexahydro-3H-cyclopenta[a]phenanthrene-7,15-dione.
What is the SMILES notation for (5S,10S,13R,14S)-10-(methoxymethoxymethyl)-13-methyl-4,5,6,11,12,14-hexahydro-3H-cyclopenta[a]phenanthrene-7,15-dione?
The canonical SMILES for (5S,10S,13R,14S)-10-(methoxymethoxymethyl)-13-methyl-4,5,6,11,12,14-hexahydro-3H-cyclopenta[a]phenanthrene-7,15-dione is COCOC[C@]12C=CCC[C@H]1CC(=O)C1=C2CC[C@]2(C)C=CC(=O)[C@H]12.
What is the InChIKey of (5S,10S,13R,14S)-10-(methoxymethoxymethyl)-13-methyl-4,5,6,11,12,14-hexahydro-3H-cyclopenta[a]phenanthrene-7,15-dione?
The InChIKey is NCRAZSYGGMJBOS-RKTMXUFFSA-N. The full InChI is InChI=1S/C21H26O4/c1-20-9-6-15-18(19(20)16(22)7-10-20)17(23)11-14-5-3-4-8-21(14,15)12-25-13-24-2/h4,7-8,10,14,19H,3,5-6,9,11-13H2,1-2H3/t14-,19+,20+,21+/m0/s1.
What are the key properties of (5S,10S,13R,14S)-10-(methoxymethoxymethyl)-13-methyl-4,5,6,11,12,14-hexahydro-3H-cyclopenta[a]phenanthrene-7,15-dione?
(5S,10S,13R,14S)-10-(methoxymethoxymethyl)-13-methyl-4,5,6,11,12,14-hexahydro-3H-cyclopenta[a]phenanthrene-7,15-dione has a molecular weight of 342.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S,13R,14S)-10-(methoxymethoxymethyl)-13-methyl-4,5,6,11,12,14-hexahydro-3H-cyclopenta[a]phenanthrene-7,15-dione is sourced from PubChem (CID 162410328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).