(1E,8R,9S,10S,13S,14S)-1-ethylidene-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione

C21H30O2 — CID 69133308

IUPAC(1E,8R,9S,10S,13S,14S)-1-ethylidene-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC/C=C1\CC(=O)CC2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]12C
InChIInChI=1S/C21H30O2/c1-4-13-11-15(22)12-14-5-6-16-17-7-8-19(23)20(17,2)10-9-18(16)21(13,14)3/h4,14,16-18H,5-12H2,1-3H3/b13-4+/t14?,16-,17-,18-,20-,21-/m0/s1
InChIKeyJOPCWAHHTVWQBA-JMAFNVKOSA-N
MW314.47 g/mol
LogP4.72
Rot. Bonds

About (1E,8R,9S,10S,13S,14S)-1-ethylidene-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione

(1E,8R,9S,10S,13S,14S)-1-ethylidene-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 69133308) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (1E,8R,9S,10S,13S,14S)-1-ethylidene-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(1E,8R,9S,10S,13S,14S)-1-ethylidene-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID69133308
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(1E,8R,9S,10S,13S,14S)-1-ethylidene-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC/C=C1\CC(=O)CC2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]12C
InChIInChI=1S/C21H30O2/c1-4-13-11-15(22)12-14-5-6-16-17-7-8-19(23)20(17,2)10-9-18(16)21(13,14)3/h4,14,16-18H,5-12H2,1-3H3/b13-4+/t14?,16-,17-,18-,20-,21-/m0/s1
InChIKeyJOPCWAHHTVWQBA-JMAFNVKOSA-N
XLogP4.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1E,8R,9S,10S,13S,14S)-1-ethylidene-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(5S,8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 10542413
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(8R,9S,10S,13S,14S)-10-ethyl-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 102180568
2-[(5S,8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]acetaldehyde
CID 86738322
(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87191294
(8S,9S,10R,13S,14S)-10-(chloromethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 102180566
10-(1-methoxyethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 145142671
(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-1,17-dione
CID 99572898
(8R,9R,10R,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70614946
(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

Frequently Asked Questions

What is the IUPAC name of (1E,8R,9S,10S,13S,14S)-1-ethylidene-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (1E,8R,9S,10S,13S,14S)-1-ethylidene-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione (CID 69133308) is (1E,8R,9S,10S,13S,14S)-1-ethylidene-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (1E,8R,9S,10S,13S,14S)-1-ethylidene-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (1E,8R,9S,10S,13S,14S)-1-ethylidene-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione is C/C=C1\CC(=O)CC2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]12C.
What is the InChIKey of (1E,8R,9S,10S,13S,14S)-1-ethylidene-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is JOPCWAHHTVWQBA-JMAFNVKOSA-N. The full InChI is InChI=1S/C21H30O2/c1-4-13-11-15(22)12-14-5-6-16-17-7-8-19(23)20(17,2)10-9-18(16)21(13,14)3/h4,14,16-18H,5-12H2,1-3H3/b13-4+/t14?,16-,17-,18-,20-,21-/m0/s1.
What are the key properties of (1E,8R,9S,10S,13S,14S)-1-ethylidene-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione?
(1E,8R,9S,10S,13S,14S)-1-ethylidene-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 314.47 g/mol, XLogP of 4.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,8R,9S,10S,13S,14S)-1-ethylidene-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 69133308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).