(1R,6E,8R,9S,10R,13S,14S)-1-ethyl-6-ethylidene-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C23H32O2 — CID 70361860

IUPAC(1R,6E,8R,9S,10R,13S,14S)-1-ethyl-6-ethylidene-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC/C=C1\C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@]2(C)C1=CC(=O)C[C@H]2CC
InChIInChI=1S/C23H32O2/c1-5-14-11-17-18-7-8-21(25)22(18,3)10-9-19(17)23(4)15(6-2)12-16(24)13-20(14)23/h5,13,15,17-19H,6-12H2,1-4H3/b14-5+/t15-,17+,18+,19+,22+,23-/m1/s1
InChIKeyBTBJMUZOJHACCH-JKTPXWQHSA-N
MW340.51 g/mol
LogP5.28
Rot. Bonds1

About (1R,6E,8R,9S,10R,13S,14S)-1-ethyl-6-ethylidene-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(1R,6E,8R,9S,10R,13S,14S)-1-ethyl-6-ethylidene-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 70361860) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is (1R,6E,8R,9S,10R,13S,14S)-1-ethyl-6-ethylidene-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(1R,6E,8R,9S,10R,13S,14S)-1-ethyl-6-ethylidene-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID70361860
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name(1R,6E,8R,9S,10R,13S,14S)-1-ethyl-6-ethylidene-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC/C=C1\C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@]2(C)C1=CC(=O)C[C@H]2CC
InChIInChI=1S/C23H32O2/c1-5-14-11-17-18-7-8-21(25)22(18,3)10-9-19(17)23(4)15(6-2)12-16(24)13-20(14)23/h5,13,15,17-19H,6-12H2,1-4H3/b14-5+/t15-,17+,18+,19+,22+,23-/m1/s1
InChIKeyBTBJMUZOJHACCH-JKTPXWQHSA-N
XLogP5.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,6E,8R,9S,10R,13S,14S)-1-ethyl-6-ethylidene-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(1R,8R,9S,10R,13S,14S)-1-ethyl-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18631090
(8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate
CID 174354224
(6E,8R,9S,10R,13S,14S)-10,13-dimethyl-6-propylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 15859122
(1S,8R,9S,10R,13S,14S)-1-ethyl-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 54474127
1-hexyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 78141075
(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione
CID 12985712
(1S,2S,5S,11R,12S,16S)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,9,15-trione
CID 70395379
(6Z,8S,9S,10R,13S,14S,17R)-6-ethylidene-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 153496301
(8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 21125678
2-[(8S,9R,10S,13R,14S)-1-ethyl-6-ethylidene-2-hydroxy-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 57048020
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,6E,8R,9S,10R,13S,14S)-1-ethyl-6-ethylidene-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (1R,6E,8R,9S,10R,13S,14S)-1-ethyl-6-ethylidene-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 70361860) is (1R,6E,8R,9S,10R,13S,14S)-1-ethyl-6-ethylidene-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (1R,6E,8R,9S,10R,13S,14S)-1-ethyl-6-ethylidene-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (1R,6E,8R,9S,10R,13S,14S)-1-ethyl-6-ethylidene-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is C/C=C1\C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@]2(C)C1=CC(=O)C[C@H]2CC.
What is the InChIKey of (1R,6E,8R,9S,10R,13S,14S)-1-ethyl-6-ethylidene-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is BTBJMUZOJHACCH-JKTPXWQHSA-N. The full InChI is InChI=1S/C23H32O2/c1-5-14-11-17-18-7-8-21(25)22(18,3)10-9-19(17)23(4)15(6-2)12-16(24)13-20(14)23/h5,13,15,17-19H,6-12H2,1-4H3/b14-5+/t15-,17+,18+,19+,22+,23-/m1/s1.
What are the key properties of (1R,6E,8R,9S,10R,13S,14S)-1-ethyl-6-ethylidene-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(1R,6E,8R,9S,10R,13S,14S)-1-ethyl-6-ethylidene-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 340.51 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6E,8R,9S,10R,13S,14S)-1-ethyl-6-ethylidene-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 70361860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).