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

C22H34 — CID 162357955

IUPAC(10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESC=C1C=C2CCC3C(CC[C@@]4(C)C3CC[C@@H]4CC)[C@@]2(C)CC1
InChIInChI=1S/C22H34/c1-5-16-7-9-19-18-8-6-17-14-15(2)10-12-22(17,4)20(18)11-13-21(16,19)3/h14,16,18-20H,2,5-13H2,1,3-4H3/t16-,18?,19?,20?,21+,22-/m0/s1
InChIKeyRIKZQXUODXPEFS-UHQFVNPMSA-N
MW298.51 g/mol
LogP6.53
Rot. Bonds1

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

(10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 162357955) has the molecular formula C22H34 and a molecular weight of 298.51 g/mol. Its IUPAC name is (10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
PubChem CID162357955
Molecular FormulaC22H34
Molecular Weight298.51 g/mol
Exact Mass298.27
IUPAC Name(10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESC=C1C=C2CCC3C(CC[C@@]4(C)C3CC[C@@H]4CC)[C@@]2(C)CC1
InChIInChI=1S/C22H34/c1-5-16-7-9-19-18-8-6-17-14-15(2)10-12-22(17,4)20(18)11-13-21(16,19)3/h14,16,18-20H,2,5-13H2,1,3-4H3/t16-,18?,19?,20?,21+,22-/m0/s1
InChIKeyRIKZQXUODXPEFS-UHQFVNPMSA-N
XLogP6.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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Related Compounds

17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen
CID 176925479
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 18608023
(3R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 154299677
1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine
CID 168883920
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56620274
1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine
CID 168883605
(8S,9S,10R,13R,14S,17R)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 139607766
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22850613
(8S,9S,10R,13S,14S,17S)-17-(hydroxymethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 14377617
(E)-N-ethoxy-10,13-dimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-imine
CID 142417136
1-O-[(10R,13S,17S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-O-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanedioate
CID 170027329
[(E)-1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino] formate
CID 168883828

Frequently Asked Questions

What is the IUPAC name of (10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (CID 162357955) is (10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is C=C1C=C2CCC3C(CC[C@@]4(C)C3CC[C@@H]4CC)[C@@]2(C)CC1.
What is the InChIKey of (10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The InChIKey is RIKZQXUODXPEFS-UHQFVNPMSA-N. The full InChI is InChI=1S/C22H34/c1-5-16-7-9-19-18-8-6-17-14-15(2)10-12-22(17,4)20(18)11-13-21(16,19)3/h14,16,18-20H,2,5-13H2,1,3-4H3/t16-,18?,19?,20?,21+,22-/m0/s1.
What are the key properties of (10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
(10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 298.51 g/mol, XLogP of 6.53, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 162357955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).